£€0€ €0€ €0€ €få¡€0€ €1NQP¡€remark 3: Refinement.¡€!remark 3: Program : Cns 1.0¡€Aremark 3: Authors : Brunger,Adams,Clore,Delano,Gros,Grosse-¡€6remark 3: : Kunstleve,Jiang,Kuszewski,Nilges, Pannu,¡€'remark 3: : Read,Rice,Simonson,Warren¡€$remark 3: Refinement Target : Null¡€$remark 3: Data Used In Refinement.¡€4remark 3: Resolution Range High (Angstroms) : 1.73¡€5remark 3: Resolution Range Low (Angstroms) : 14.99¡€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) (%) : 97.4¡€5remark 3: Number Of Reflections : 59605¡€+remark 3: Fit To Data Used In Refinement.¡€9remark 3: Cross-Validation Method : Throughout¡€5remark 3: Free R Value Test Set Selection : Random¡€4remark 3: R Value (Working Set) : 0.191¡€4remark 3: Free R Value : 0.211¡€4remark 3: Free R Value Test Set Size (%) : 5.000¡€3remark 3: Free R Value Test Set Count : 3010¡€4remark 3: Estimated Error Of Free R Value : 0.004¡€.remark 3: Fit In The Highest Resolution Bin.¡€3remark 3: Total Number Of Bins Used : 6¡€6remark 3: Bin Resolution Range High (A) : 1.73¡€6remark 3: Bin Resolution Range Low (A) : 1.84¡€7remark 3: Bin Completeness (Working+test) (%) : 91.90¡€6remark 3: Reflections In Bin (Working Set) : 8812¡€8remark 3: Bin R Value (Working Set) : 0.3070¡€8remark 3: Bin Free R Value : 0.3250¡€6remark 3: Bin Free R Value Test Set Size (%) : 4.90¡€5remark 3: Bin Free R Value Test Set Count : 456¡€7remark 3: Estimated Error Of Bin Free R Value : 0.015¡€remark 3: Group 1 Positional (A) : Null ; Null¡€remark 200: Experiment Type : X-Ray Diffraction¡€8remark 200: Date Of Data Collection : 18-Nov-2002¡€2remark 200: Temperature (Kelvin) : 100.0¡€1remark 200: Ph : 6.50¡€.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 Ru200¡€-remark 200: Monochromatic Or Laue (ML) : M¡€3remark 200: Wavelength Or Range (A) : 1.5418¡€1remark 200: Monochromator : Null¡€2remark 200: Optics : Osmic¡€8remark 200: Detector Type : Image Plate¡€8remark 200: Detector Manufacturer : Marresearch¡€0remark 200: Intensity-Integration Software : Mar¡€6remark 200: Data Scaling Software : Scalepack¡€2remark 200: Number Of Unique Reflections : 59665¡€2remark 200: Resolution Range High (A) : 1.730¡€3remark 200: Resolution Range Low (A) : 15.000¡€1remark 200: Rejection Criteria (Sigma(I)) : Null¡€remark 200: Overall.¡€1remark 200: Completeness For Range (%) : 97.5¡€2remark 200: Data Redundancy : 6.500¡€4remark 200: R Merge (I) : 0.05300¡€4remark 200: R Sym (I) : 0.04400¡€3remark 200: FOR THE DATA SET : 18.6000¡€,remark 200: In The Highest Resolution Shell.¡€;remark 200: Highest Resolution Shell, Range High (A) : 1.73¡€;remark 200: Highest Resolution Shell, Range Low (A) : 1.79¡€1remark 200: Completeness For Shell (%) : 89.0¡€1remark 200: Data Redundancy In Shell : Null¡€4remark 200: R Merge For Shell (I) : 0.41400¡€4remark 200: R Sym For Shell (I) : 0.35400¡€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: Amore¡€ remark 200: Starting Model: 1bbb¡€remark 200: Remark: Null¡€remark 280: Crystal¡€,remark 280: Solvent Content, Vs (%): 37.47¡€9remark 280: Matthews Coefficient, Vm (Angstroms3DA): 1.98¡€Gremark 280: Crystallization Conditions: Peg And Glycerol, Ph 6.5, Vapor¡€5remark 280: Diffusion, Sitting Drop, Temperature 277k¡€%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 30.44400¡€Cremark 290: Smtry2 2 0.000000 -1.000000 0.000000 0.00000¡€Cremark 290: Smtry3 2 0.000000 0.000000 1.000000 49.54200¡€Cremark 290: Smtry1 3 -1.000000 0.000000 0.000000 0.00000¡€Cremark 290: Smtry2 3 0.000000 1.000000 0.000000 47.90700¡€Cremark 290: Smtry3 3 0.000000 0.000000 -1.000000 49.54200¡€Cremark 290: Smtry1 4 1.000000 0.000000 0.000000 30.44400¡€Cremark 290: Smtry2 4 0.000000 -1.000000 0.000000 47.90700¡€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: Lys A 139 Cb Lys A 139 Cg 0.034¡€6remark 500: Met C 76 Sd Met C 76 Ce -0.035¡€6remark 500: Pro C 77 Cg Pro C 77 Cd 0.037¡€6remark 500: Arg C 92 Cb Arg C 92 Cg 0.051¡€6remark 500: Arg C 92 Cg Arg C 92 Cd 0.049¡€(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: Asp A 47 N - Ca - C Angl. Dev. -13.6 Degrees¡€Bremark 500: Lys A 139 N - Ca - C Angl. Dev. -7.0 Degrees¡€Bremark 500: Arg A 141 C - N - Ca Angl. Dev. 8.2 Degrees¡€Bremark 500: Glu B 22 N - Ca - C Angl. Dev. 7.6 Degrees¡€Bremark 500: Pro B 36 N - Ca - C Angl. Dev. 9.0 Degrees¡€Bremark 500: Ser B 49 N - Ca - C Angl. Dev. 7.0 Degrees¡€Bremark 500: Phe B 118 N - Ca - C Angl. Dev. 7.6 Degrees¡€Bremark 500: Asp C 47 N - Ca - C Angl. Dev. -9.7 Degrees¡€Bremark 500: Lys C 139 N - Ca - C Angl. Dev. -8.1 Degrees¡€Bremark 500: Glu D 22 N - Ca - C Angl. Dev. 7.8 Degrees¡€Bremark 500: Pro D 36 N - Ca - C Angl. Dev. 6.8 Degrees¡€remark 900: Related Entries¡€.remark 900: Related Id: 1bbb Related Db: Pdb¡€$remark 900: Hemoglobin A In R2 State¡€CDbref 1nqp A 1 141 Sws P01922 Hba_human 1 141¡€CDbref 1nqp B 1 146 Sws P02023 Hbb_human 1 146¡€CDbref 1nqp C 1 141 Sws P01922 Hba_human 1 141¡€CDbref 1nqp D 1 146 Sws P02023 Hbb_human 1 146¡€8Seqadv 1nqp Lys B 26 Sws P02023 Glu 26 Variant¡€8Seqadv 1nqp Lys D 26 Sws P02023 Glu 26 Variant¡€8Link C Cyn D 750 Fe Hem D 748¡€8Link C Cyn A 150 Fe Hem A 144¡€8Link C Cyn B 350 Fe Hem B 348¡€8Link C Cyn C 550 Fe Hem C 544¡€8Link Ne2 His B 92 Fe Hem B 348¡€8Link Ne2 His D 92 Fe Hem D 748¡€8Link Ne2 His A 87 Fe Hem A 144¡€8Link Ne2 His C 87 Fe Hem C 544£€0€¢€0€ €Protein Data Bank¡€ €¡€0€ €Ô¡€¢€¢€¡€0€ €PDB¡€¡€1NQP£€¡€0€ €Ó¡€¢€¤€¡€0€ €0€ € €0€0€ €¡€0€ €Dasgupta£€ J.Dasgupta¤€J.0€ €¡€0€ €Sen£€U.Sen¤€U.0€ €¡€0€ € Choudhury£€ D.Choudhury¤€D.0€ €¡€0€ €Dutta£€P.Dutta¤€P.0€ €¡€0€ €Basu£€S.Basu¤€S.0€ €¡€0€ € Chakrabarti£€ A.Chakrabarti¤€A.0€ €¡€0€ € Chakrabarty£€ A.Chakrabarty¤€A.0€ €¡€0€ € Dattagupta£€J.K.Dattagupta¤€J.K.¡€0€ €¡€0€ €Ó¡€¢€¤€«€1€¤€0€ €1€ €™Crystallization and preliminary X-ray structural studies of hemoglobin A2 and hemoglobin E, isolated from the blood samples of beta-thalassemic patients.¡€0€ € €0€0€ €¡€0€ €Dasgupta¤€J.0€ €¡€0€ €Sen¤€U.0€ €¡€0€ € Choudhury¤€D.0€ €¡€0€ €Datta¤€P.0€ €¡€0€ € Chakrabarti¤€A.0€ €¡€0€ € Chakrabarty¤€S.B.0€ €¡€0€ € Chakrabarty¤€A.0€ €¡€0€ € Dattagupta¤€J.K.¡€ €|Crystallography and Molecular Biology Division, Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064, India.¢€ €0€ €1€¤€Biochem. Biophys. Res. Commun.¥€Biochem Biophys Res Commun§€ 0006-291X €4Biochemical and biophysical research communications.¡€0€ €¡€0€ €Ó¡€¢€¡€303¢€2£€619-623¨€eng£€1€ €Á,˜£€X¤€«€1€¤€0€ €1€ €GA third quaternary structure of human hemoglobin A at 1.7-A resolution.¡€0€ € €0€0€ €¡€0€ €Silva¤€M.M.0€ €¡€0€ €Rogers¤€P.H.0€ €¡€0€ €Arnone¤€A.¡€ €@Department of Biochemistry, University of Iowa, Iowa City 52242.¢€ €0€ €1€¤€J. Biol. Chem.¥€ J Biol Chem§€ 0021-9258 €$The Journal of biological chemistry.¡€0€ €¡€0€ €È¡€¢€¡€267¢€24£€ 17248-17256¨€eng£€1€ €F£€Ÿq¢€0€ €0€ €¡€ 62 ¢€¢€0€ €¡€0€ €Standard residue dictionary¡€ €¡€:0€ €?¡€ 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¡€ €¡€10€ €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¡€ €¡€0€ €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 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