£€0€ €0€ €0€ €yu¡€0€ €1XD1¡€remark 3: Refinement.¡€remark 3: Program : Cns¡€Aremark 3: Authors : Brunger,Adams,Clore,Delano,Gros,Grosse-¡€6remark 3: : Kunstleve,Jiang,Kuszewski,Nilges, Pannu,¡€'remark 3: : Read,Rice,Simonson,Warren¡€,remark 3: Refinement Target : Engh & Huber¡€$remark 3: Data Used In Refinement.¡€4remark 3: Resolution Range High (Angstroms) : 2.20¡€5remark 3: Resolution Range Low (Angstroms) : 10.00¡€5remark 3: Data Cutoff (Sigma(F)) : 0.000¡€4remark 3: Data Cutoff High (Abs(F)) : Null¡€4remark 3: Data Cutoff Low (Abs(F)) : Null¡€4remark 3: Completeness (Working+test) (%) : Null¡€5remark 3: Number Of Reflections : 24648¡€+remark 3: Fit To Data Used In Refinement.¡€3remark 3: Cross-Validation Method : Null¡€5remark 3: Free R Value Test Set Selection : Random¡€4remark 3: R Value (Working Set) : 0.186¡€4remark 3: Free R Value : 0.203¡€3remark 3: Free R Value Test Set Size (%) : Null¡€3remark 3: Free R Value Test Set Count : 1195¡€3remark 3: Estimated Error Of Free R Value : Null¡€.remark 3: Fit In The Highest Resolution Bin.¡€6remark 3: Total Number Of Bins Used : Null¡€6remark 3: Bin Resolution Range High (A) : Null¡€6remark 3: Bin Resolution Range Low (A) : Null¡€6remark 3: Bin Completeness (Working+test) (%) : Null¡€6remark 3: Reflections In Bin (Working Set) : Null¡€6remark 3: Bin R Value (Working Set) : Null¡€6remark 3: Bin Free R Value : Null¡€6remark 3: Bin Free R Value Test Set Size (%) : Null¡€6remark 3: Bin Free R Value Test Set Count : Null¡€6remark 3: Estimated Error Of Bin Free R Value : Null¡€remark 3: Group 1 Positional (A) : Null ; Null¡€remark 200: Experiment Type : X-Ray Diffraction¡€8remark 200: Date Of Data Collection : 19-May-2002¡€2remark 200: Temperature (Kelvin) : 100.0¡€1remark 200: Ph : 7.50¡€.remark 200: Number Of Crystals Used : 1¡€-remark 200: Synchrotron (YN) : N¡€;remark 200: Radiation Source : Rotating Anode¡€1remark 200: Beamline : Null¡€9remark 200: X-Ray Generator Model : Rigaku Ru300¡€-remark 200: Monochromatic Or Laue (ML) : M¡€3remark 200: Wavelength Or Range (A) : 1.5418¡€4remark 200: Monochromator : Mirrors¡€1remark 200: Optics : Null¡€8remark 200: Detector Type : Image Plate¡€8remark 200: Detector Manufacturer : Marresearch¡€2remark 200: Intensity-Integration Software : Denzo¡€6remark 200: Data Scaling Software : Scalepack¡€2remark 200: Number Of Unique Reflections : 24648¡€2remark 200: Resolution Range High (A) : 2.200¡€3remark 200: Resolution Range Low (A) : 10.000¡€2remark 200: Rejection Criteria (Sigma(I)) : 3.000¡€remark 200: Overall.¡€1remark 200: Completeness For Range (%) : 99.0¡€1remark 200: Data Redundancy : Null¡€1remark 200: R Merge (I) : Null¡€1remark 200: R Sym (I) : Null¡€0remark 200: FOR THE DATA SET : NULL¡€,remark 200: In The Highest Resolution Shell.¡€;remark 200: Highest Resolution Shell, Range High (A) : 2.20¡€;remark 200: Highest Resolution Shell, Range Low (A) : 2.28¡€1remark 200: Completeness For Shell (%) : 98.4¡€1remark 200: Data Redundancy In Shell : Null¡€1remark 200: R Merge For Shell (I) : Null¡€1remark 200: R Sym For Shell (I) : Null¡€0remark 200: FOR SHELL : NULL¡€3remark 200: Diffraction Protocol: Single Wavelength¡€Iremark 200: Method Used To Determine The Structure: Molecular Replacement¡€remark 200: Software Used: Cns¡€ remark 200: Starting Model: Null¡€remark 200: Remark: Null¡€remark 280: Crystal¡€,remark 280: Solvent Content, Vs (%): 44.86¡€9remark 280: Matthews Coefficient, Vm (Angstroms3DA): 2.23¡€Iremark 280: Crystallization Conditions: 2-Methylpentane-2,4-Diol, Ph 7.5,¡€;remark 280: Vapor Diffusion, Hanging Drop, Temperature 298k¡€%remark 290: Crystallographic Symmetry¡€:remark 290: Symmetry Operators For Space Group: P 21 21 21¡€remark 290: Symop Symmetry¡€remark 290: Nnnmmm Operator¡€remark 290: 1555 X,Y,Z¡€remark 290: 2555 12-X,-Y,12+Z¡€remark 290: 3555 -X,12+Y,12-Z¡€remark 290: 4555 12+X,12-Y,-Z¡€(remark 290: Where Nnn -> Operator Number¡€%remark 290: Mmm -> Translation Vector¡€5remark 290: Crystallographic Symmetry Transformations¡€Cremark 290: The Following Transformations Operate On The AtomHETATM¡€Aremark 290: Records In This Entry To Produce Crystallographically¡€remark 290: Related Molecules.¡€Cremark 290: Smtry1 1 1.000000 0.000000 0.000000 0.00000¡€Cremark 290: Smtry2 1 0.000000 1.000000 0.000000 0.00000¡€Cremark 290: Smtry3 1 0.000000 0.000000 1.000000 0.00000¡€Cremark 290: Smtry1 2 -1.000000 0.000000 0.000000 26.35000¡€Cremark 290: Smtry2 2 0.000000 -1.000000 0.000000 0.00000¡€Cremark 290: Smtry3 2 0.000000 0.000000 1.000000 66.15000¡€Cremark 290: Smtry1 3 -1.000000 0.000000 0.000000 0.00000¡€Cremark 290: Smtry2 3 0.000000 1.000000 0.000000 34.50000¡€Cremark 290: Smtry3 3 0.000000 0.000000 -1.000000 66.15000¡€Cremark 290: Smtry1 4 1.000000 0.000000 0.000000 26.35000¡€Cremark 290: Smtry2 4 0.000000 -1.000000 0.000000 34.50000¡€Cremark 290: Smtry3 4 0.000000 0.000000 -1.000000 0.00000¡€remark 290: Remark: Null¡€remark 300: Biomolecule: 1¡€Dremark 300: This Entry Contains The Crystallographic Asymmetric Unit¡€remark 500: Than 6Rmsd (Mmodel Number; Resresidue Name; Cchain¡€>remark 500: Identifier; Sseqsequence Number; Iinsertion Code).¡€remark 500: Standard Table:¡€?remark 500: Format: (10x,I3,1x,2(A3,1x,A1,I4,A1,1x,A4,3x),F6.3)¡€1remark 500: Expected Values: Engh And Huber, 1991¡€;remark 500: M Res Csseqi Atm1 Res Csseqi Atm2 Deviation¡€6remark 500: Asn A 459 C Gly A 460 N 0.051¡€6remark 500: Asn A 461 Cb Asn A 461 Cg -0.062¡€6remark 500: Asn A 461 Cg Asn A 461 Nd2 -0.072¡€(remark 500: Geometry And Stereochemistry¡€*remark 500: Subtopic: Covalent Bond Angles¡€Cremark 500: The Stereochemical Parameters Of The Following Residues¡€Bremark 500: Have Values Which Deviate From Expected Values By More¡€>remark 500: Than 6Rmsd (Mmodel Number; Resresidue Name; Cchain¡€>remark 500: Identifier; Sseqsequence Number; Iinsertion Code).¡€remark 500: Standard Table:¡€Cremark 500: Format: (10x,I3,1x,A3,1x,A1,I4,A1,3(1x,A4,2x),12x,F5.1)¡€1remark 500: Expected Values: Engh And Huber, 1991¡€+remark 500: M Res Csseqi Atm1 Atm2 Atm3¡€Bremark 500: Thr A 11 N - Ca - C Angl. Dev. 9.2 Degrees¡€Bremark 500: Gly A 36 N - Ca - C Angl. Dev. 9.6 Degrees¡€Bremark 500: Gln A 41 N - Ca - C Angl. Dev. -9.5 Degrees¡€Bremark 500: Met A 102 N - Ca - C Angl. Dev. -8.4 Degrees¡€Bremark 500: Gly A 164 N - Ca - C Angl. Dev. 8.3 Degrees¡€Bremark 500: Arg A 195 N - Ca - C Angl. Dev. -11.1 Degrees¡€Bremark 500: Asn A 216 N - Ca - C Angl. Dev. -8.5 Degrees¡€Bremark 500: Val A 234 N - Ca - C Angl. Dev. -8.3 Degrees¡€Bremark 500: Leu A 293 N - Ca - C Angl. Dev. -13.1 Degrees¡€Bremark 500: Ala A 318 N - Ca - C Angl. Dev. 8.8 Degrees¡€Bremark 500: Gly A 334 N - Ca - C Angl. Dev. 9.3 Degrees¡€Bremark 500: Thr A 336 N - Ca - C Angl. Dev. 9.4 Degrees¡€Bremark 500: Asp A 451 N - Ca - C Angl. Dev. -8.8 Degrees¡€Bremark 500: Lys A 457 N - Ca - C Angl. Dev. -9.5 Degrees¡€remark 900: Related Entries¡€.remark 900: Related Id: 1xcw Related Db: Pdb¡€.remark 900: Related Id: 1xcx Related Db: Pdb¡€.remark 900: Related Id: 1xd0 Related Db: Pdb¡€CDbref 1xd1 A 1 496 Sws P04746 Amyp_human 16 511¡€ASeqadv 1xd1 Pca A 1 Sws P04746 Gln 16 Modified Residue¡€.Modres 1xd1 Pca A 1 Glu Pyroglutamic Acid¡€/Modres 1xd1 Asn A 461 Asn Glycosylation Site¡€8Link Nd2 Asn A 461 C1 Nag 499¡€;Cispep 1 Asn A 53 Pro A 54 0 0.14¡€;Cispep 2 Val A 129 Pro A 130 0 -0.12£€0€¢€0€ €Protein Data Bank¡€ €¡€0€ €Ô¡€ ¢€¢€¡€0€ €PDB¡€¡€1XD1£€¡€0€ €Ô¡€ ¢€¤€¡€0€ €0€ € €0€0€ €¡€0€ €Li£€C.Li¤€C.0€ €¡€0€ €Begum£€A.Begum¤€A.0€ €¡€0€ €Numao£€S.Numao¤€S.0€ €¡€0€ €Park£€K.H.Park¤€K.H.0€ €¡€0€ €Withers£€ S.G.Withers¤€S.G.0€ €¡€0€ €Brayer£€ G.D.Brayer¤€G.D.¡€0€ €¡€0€ €Ô¡€ ¢€¤€¤€0€ €1€ €¬Acarbose Rearrangement Mechanism Implied By The Kinetic And Structural Analysis Of Human Pancreatic Alpha-Amylase In Complex With Analogues And Their Elongated Counterparts¡€0€ € €0€0€ €¡€0€ €Li£€C.Li¤€C.0€ €¡€0€ €Begum£€A.Begum¤€A.0€ €¡€0€ €Numao£€S.Numao¤€S.0€ €¡€0€ €Park£€K.H.Park¤€K.H.0€ €¡€0€ €Withers£€ S.G.Withers¤€S.G.0€ €¡€0€ €Brayer£€ G.D.Brayer¤€G.D.¢€ €0€ €1€£€ Biochemistry¡€0€ €¡€0€ €Ô¢€0€ €0€ €¬Acarbose Rearrangement Mechanism Implied By The Kinetic And Structural Analysis Of Human Pancreatic Alpha-Amylase In Complex With Analogues And Their Elongated Counterparts¡€ Hydrolase¢€–Mol_id: 1; Organism_scientific: Homo Sapiens; Organism_common: Human; Gene: Amy2a; Expression_system: Pichia Pastoris; Expression_system_common: Fungi£€‚¾Acarbose Rearrangement Mechanism Implied By The Kinetic And Structural Analysis Of Human Pancreatic Alpha-Amylase In Complex With Analogues And Their Elongated Counterparts Amylase, Acarbose, Acarbose Analogues, Inhibitor, Acarviosine, Isoacarbose, Structure, Enzyme, Catalysis, Enzyme Mechanism Mol_id: 1; Molecule: Alpha-Amylase; Chain: A; Synonym: 1,4-Alpha-D-Glucan Glucanohydrolase, Pancreatic Alpha-Amylase, Pa; Ec: 3.2.1.1; Engineered: Yes§€ÿ¡€0€0€ €¡€0€ €A£€SEQRES¨€¥€0€¢€0€ € Homo sapiens¡€human£€1€0€ €taxon¡€ €%†¥€0€ € €0€ €Homo¡€sapiens£€{Eukaryota; Metazoa; Chordata; Craniata; Vertebrata; Euteleostomi; Mammalia; Eutheria; Primates; Catarrhini; Hominidae; Homo¤€¥€¦€PRI¢€«€w·&£€0€0€ €¡€ 1 ¢€ €0€ €¡€ 2 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ €¡€ 3 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€.0€ €¡€ 4 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €¡€ 5 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 6 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€10€ €¡€ 7 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 8 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ € ¡€ 9 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ € ¡€ 10 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ € ¡€ 11 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€10€ € ¡€ 12 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€.0€ € ¡€ 13 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 14 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €¡€ 15 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 16 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 17 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€(0€ €¡€ 18 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 19 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€40€ €¡€ 20 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 21 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€40€ €¡€ 22 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €¡€ 23 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €¡€ 24 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 25 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 26 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 27 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 28 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €¡€ 29 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 30 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €¡€ 31 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ € ¡€ 32 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €!¡€ 33 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €"¡€ 34 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €#¡€ 35 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€"0€ €$¡€ 36 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €%¡€ 37 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€(0€ €&¡€ 38 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €'¡€ 39 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €(¡€ 40 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €)¡€ 41 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €*¡€ 42 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €+¡€ 43 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€.0€ €,¡€ 44 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €-¡€ 45 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €.¡€ 46 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €/¡€ 47 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €0¡€ 48 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €1¡€ 49 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €2¡€ 50 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €3¡€ 51 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €4¡€ 52 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ €5¡€ 53 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €6¡€ 54 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €7¡€ 55 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€(0€ €8¡€ 56 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €9¡€ 57 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €:¡€ 58 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€40€ €;¡€ 59 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€40€ €<¡€ 60 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €=¡€ 61 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €>¡€ 62 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ €?¡€ 63 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €@¡€ 64 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€+0€ €A¡€ 65 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €B¡€ 66 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€.0€ €C¡€ 67 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ €D¡€ 68 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€"0€ €E¡€ 69 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €F¡€ 70 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €G¡€ 71 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€10€ €H¡€ 72 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €I¡€ 73 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€.0€ €J¡€ 74 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €K¡€ 75 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €L¡€ 76 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €M¡€ 77 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €N¡€ 78 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €O¡€ 79 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€(0€ €P¡€ 80 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €Q¡€ 81 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €R¡€ 82 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€%0€ €S¡€ 83 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €T¡€ 84 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€10€ €U¡€ 85 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €V¡€ 86 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €W¡€ 87 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €X¡€ 88 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €Y¡€ 89 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €Z¡€ 90 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €[¡€ 91 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €\¡€ 92 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €]¡€ 93 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €^¡€ 94 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€70€ €_¡€ 95 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €`¡€ 96 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€ 0€ €a¡€ 97 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€0€ €b¡€ 98 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €c¡€ 99 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