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- PDB-6wn8: 2.70 Angstrom Resolution Crystal Structure of Uracil Phosphoribos... -

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Basic information

Entry
Database: PDB / ID: 6wn8
Title2.70 Angstrom Resolution Crystal Structure of Uracil Phosphoribosyl Transferase from Klebsiella pneumoniae
ComponentsUracil phosphoribosyltransferase
KeywordsTRANSFERASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / Uracil Phosphoribosyl Transferase
Function / homology
Function and homology information


uracil salvage / uracil phosphoribosyltransferase / uracil phosphoribosyltransferase activity / UMP salvage / GTP binding / magnesium ion binding
Similarity search - Function
Uracil phosphoribosyltransferase, bacterial-type / Uracil phosphoribosyl transferase / Uracil phosphoribosyltransferase / : / Rossmann fold - #2020 / Phosphoribosyltransferase-like / Phosphoribosyltransferase domain / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
sucrose / beta-D-fructopyranose / Uracil phosphoribosyltransferase / Uracil phosphoribosyltransferase
Similarity search - Component
Biological speciesKlebsiella pneumoniae subsp. pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsMinasov, G. / Shuvalova, L. / Kiryukhina, O. / Dubrovska, I. / Satchell, K.J.F. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: Microbiol Resour Announc / Year: 2023
Title: A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Authors: Inniss, N.L. / Kochan, T.J. / Minasov, G. / Wawrzak, Z. / Chang, C. / Tan, K. / Shuvalova, L. / Kiryukhina, O. / Pshenychnyi, S. / Wu, R. / Dubrovska, I. / Babnigg, G. / Endres, M. / ...Authors: Inniss, N.L. / Kochan, T.J. / Minasov, G. / Wawrzak, Z. / Chang, C. / Tan, K. / Shuvalova, L. / Kiryukhina, O. / Pshenychnyi, S. / Wu, R. / Dubrovska, I. / Babnigg, G. / Endres, M. / Anderson, W.F. / Hauser, A.R. / Joachimiak, A. / Satchell, K.J.F.
History
DepositionApr 22, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 6, 2020Provider: repository / Type: Initial release
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_asym.entity_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Jun 14, 2023Group: Database references / Structure summary
Category: chem_comp / citation ...chem_comp / citation / citation_author / database_2
Item: _chem_comp.pdbx_synonyms / _citation.journal_abbrev ..._chem_comp.pdbx_synonyms / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Uracil phosphoribosyltransferase
B: Uracil phosphoribosyltransferase
C: Uracil phosphoribosyltransferase
D: Uracil phosphoribosyltransferase
E: Uracil phosphoribosyltransferase
F: Uracil phosphoribosyltransferase
G: Uracil phosphoribosyltransferase
H: Uracil phosphoribosyltransferase
I: Uracil phosphoribosyltransferase
J: Uracil phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)239,466130
Polymers228,66610
Non-polymers10,800120
Water8,521473
1
A: Uracil phosphoribosyltransferase
B: Uracil phosphoribosyltransferase
C: Uracil phosphoribosyltransferase
D: Uracil phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,03754
Polymers91,4664
Non-polymers4,57150
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22410 Å2
ΔGint-699 kcal/mol
Surface area31120 Å2
MethodPISA
2
E: Uracil phosphoribosyltransferase
F: Uracil phosphoribosyltransferase
G: Uracil phosphoribosyltransferase
H: Uracil phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,91151
Polymers91,4664
Non-polymers4,44547
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22120 Å2
ΔGint-667 kcal/mol
Surface area31110 Å2
MethodPISA
3
I: Uracil phosphoribosyltransferase
J: Uracil phosphoribosyltransferase
hetero molecules

I: Uracil phosphoribosyltransferase
J: Uracil phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,03750
Polymers91,4664
Non-polymers3,57046
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_555y,x,-z1
Buried area21340 Å2
ΔGint-685 kcal/mol
Surface area30880 Å2
MethodPISA
Unit cell
Length a, b, c (Å)203.349, 203.349, 157.775
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121

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Components

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein
Uracil phosphoribosyltransferase / UMP pyrophosphorylase / UPRTase


Mass: 22866.570 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae subsp. pneumoniae (bacteria)
Gene: upp, C4Y86_021390, C4Z38_007125, E3U37_17930, E3U38_17635, E9161_15415, E9167_16225, EJ893_03135, FAT88_15980, NCTC9504_02023, RJA_06790
Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 / Variant (production host): (DE3)magic
References: UniProt: A0A1Y0PUH0, UniProt: A6TCB0*PLUS, uracil phosphoribosyltransferase

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Sugars , 2 types, 6 molecules

#2: Polysaccharide beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose / sucrose


Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 342.297 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Details: oligosaccharide with reducing-end-to-reducing-end glycosidic bond
References: sucrose
DescriptorTypeProgram
DFrufb2-1DGlcpaGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1WURCSPDB2Glycan 1.1.0
[][b-D-Fruf]{[(2+1)][a-D-Glcp]{}}LINUCSPDB-CARE
#3: Sugar
ChemComp-BDF / beta-D-fructopyranose / beta-D-fructose / D-fructose / fructose


Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Formula: C6H12O6
IdentifierTypeProgram
DFrupbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
b-D-fructopyranoseCOMMON NAMEGMML 1.0
b-D-FrupIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
FruSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 587 molecules

#4: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 91 / Source method: obtained synthetically / Formula: SO4
#5: Chemical...
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 473 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.97 Å3/Da / Density % sol: 69 %
Crystal growTemperature: 292 K / Method: vapor diffusion, sitting drop / pH: 4.6
Details: Protein: 10.8 mg/ml, 0.5M Sodium chloride, 0.01M Tris pH 8.3; Screen (AmSO4, H2): 0.1M Sodium acetate pH 4.6, 2.0M Ammonium sulfate; Cryo: 25% Sucrose, 2.0M Ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 7, 2019 / Details: BE
RadiationMonochromator: DIAMOND(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97856 Å / Relative weight: 1
ReflectionResolution: 2.7→30 Å / Num. obs: 103165 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 6.6 % / Biso Wilson estimate: 55.2 Å2 / Rmerge(I) obs: 0.09 / Rpim(I) all: 0.038 / Rrim(I) all: 0.098 / Rsym value: 0.09 / Χ2: 1.006 / Net I/σ(I): 20.3
Reflection shellResolution: 2.7→2.75 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 5133 / CC1/2: 0.737 / CC star: 0.921 / Rpim(I) all: 0.332 / Rrim(I) all: 0.857 / Rsym value: 0.79 / Χ2: 1.001 / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
PDB_EXTRACT3.25data extraction
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2ehj

2ehj


Resolution: 2.7→29.71 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.931 / SU B: 19.449 / SU ML: 0.2 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.389 / ESU R Free: 0.25
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.2187 5203 5 %RANDOM
Rwork0.1888 ---
obs0.1903 97876 99.88 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso max: 157.93 Å2 / Biso mean: 55.587 Å2 / Biso min: 30.24 Å2
Baniso -1Baniso -2Baniso -3
1--0.03 Å2-0.02 Å20 Å2
2---0.03 Å20 Å2
3---0.1 Å2
Refinement stepCycle: final / Resolution: 2.7→29.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15854 0 561 473 16888
Biso mean--90.02 53.56 -
Num. residues----2087
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0020.01316597
X-RAY DIFFRACTIONr_bond_other_d0.0010.01716101
X-RAY DIFFRACTIONr_angle_refined_deg1.1671.63722542
X-RAY DIFFRACTIONr_angle_other_deg0.2911.57637410
X-RAY DIFFRACTIONr_dihedral_angle_1_deg1.15952085
X-RAY DIFFRACTIONr_dihedral_angle_2_deg9.32623.435655
X-RAY DIFFRACTIONr_dihedral_angle_3_deg5.445152990
X-RAY DIFFRACTIONr_dihedral_angle_4_deg6.7921570
X-RAY DIFFRACTIONr_chiral_restr0.050.22209
X-RAY DIFFRACTIONr_gen_planes_refined0.0540.0217725
X-RAY DIFFRACTIONr_gen_planes_other0.0530.022865
LS refinement shellResolution: 2.7→2.77 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.308 355 -
Rwork0.291 7134 -
all-7489 -
obs--99.63 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.4910.0702-0.54584.7821-1.49323.3229-0.05510.2604-0.7852-0.1975-0.0666-0.47780.14830.31930.12170.36330.01450.01630.1944-0.05020.232392.886135.650518.2784
29.95282.98825.72162.12362.28143.7740.08810.191-0.05190.0247-0.16270.155-0.0320.17280.07460.1836-0.020.04820.16950.00350.050588.813642.072224.69
33.5682-0.29675.98191.2449-1.35710.9695-0.02670.04690.105-0.0637-0.1165-0.1231-0.24160.23480.14320.2162-0.03790.03850.0319-0.02870.116196.81853.304334.7816
44.0782-0.09641.18792.07940.24856.58020.1440.01390.3909-0.32080.1712-0.233-0.3696-0.0312-0.31520.3097-0.02060.04350.036-0.00170.097487.480555.379615.5514
52.1833-0.3618-0.32354.43660.91753.66780.05530.26310.0682-0.49570.018-0.1877-0.29310.3915-0.07330.2815-0.04830.07430.15420.03230.040796.0150.681813.0595
64.8916-2.705-2.98725.55473.86073.0294-0.18510.17530.0050.0282-0.00970.3440.0665-0.04370.19480.2493-0.0187-0.01770.11280.04170.065478.902143.50611.9631
72.60241.7489-0.80061.9847-1.87664.0360.1139-0.03980.0225-0.1048-0.0831-0.4168-0.25370.5707-0.03090.526-0.13650.14690.5435-0.05860.7324101.206741.579242.1405
81.6861-2.7659-3.46385.73827.660511.1503-0.11520.0681-0.1262-0.1312-0.08850.3226-0.20780.22930.20370.16860.0049-0.04440.24740.01240.220191.922938.769637.7687
90.1013-0.01470.35141.55120.61028.61530.00840.0008-0.1038-0.1058-0.15130.02190.0970.09130.1430.0666-0.0028-0.03020.10020.00020.159586.27128.752329.4808
102.59850.0177-1.06662.759-1.970411.07090.015-0.0818-0.50030.17650.05880.25490.0820.1866-0.07380.0854-0.0453-0.00820.04880.03440.127185.762924.723549.1842
112.89521.42961.5032.82830.84033.22920.15450.0407-0.16940.11540.0247-0.13530.17230.3635-0.17920.02590.0148-0.02450.0680.01450.067897.52826.618446.93
1211.5963-0.4662-0.14380.2401-0.02610.0137-0.058-0.37820.44430.05530.08250.0947-0.02290.0253-0.02450.178-0.01-0.02410.1691-0.00390.136492.619242.152955.3168
133.1137-1.60020.85233.02940.61071.02140.20970.0621-0.2378-0.072-0.43490.831-0.191-0.45760.22530.41650.1245-0.00720.4231-0.00070.486759.028739.142638.5767
141.3674-2.704-1.277210.63794.5542.7947-0.03650.0899-0.0428-0.01170.15190.066-0.07430.1297-0.11550.0907-0.00040.02520.09710.03170.104468.911340.906538.8556
150.60011.4850.27057.0994-1.07851.0201-0.0097-0.11580.02150.42940.02960.1078-0.2531-0.2027-0.01990.22260.023-0.00730.0697-0.00560.081974.181354.481648.9241
162.85930.9678-1.46495.2755-1.99613.8004-0.0055-0.4131-0.01540.0412-0.16550.06030.1247-0.04520.1710.1544-0.0269-0.05310.09480.01310.126372.863733.273852.3981
172.17730.70080.2741.806-0.1692.8040.0967-0.39810.30590.4285-0.20440.3174-0.0761-0.24180.10770.2154-0.02090.05320.1309-0.00990.196964.515538.092954.8378
188.78910.2913-0.14240.1920.5923.93360.17640.2884-0.60670.1834-0.00420.01220.2771-0.0996-0.17220.2529-0.0150.00170.01760.0110.213264.49724.119742.3118
193.3575-0.04030.26322.0135-0.78525.7691-0.1993-0.58870.40990.22250.13170.3296-0.555-0.38430.06760.44250.1001-0.00810.1306-0.03690.366768.11962.828438.7274
2010.50077.76940.98516.18811.06530.6532-0.01180.0935-0.02940.0210.15710.0667-0.14490.1063-0.14520.2980.05590.0390.043-0.02620.189870.901653.861333.4738
212.56322.5978-0.02377.828-1.51371.1499-0.08140.26230.3001-0.12560.36520.8313-0.1999-0.1095-0.28390.18220.0420.02150.07920.01760.149964.259542.795524.9653
225.30581.6866-1.27968.5529-6.25068.1292-0.01810.4844-0.0349-0.18450.39480.1821-0.2314-0.5042-0.37670.21160.02850.03530.06560.01750.024272.253457.612417.609
232.3298-0.3241.22465.1760.59693.1195-0.13690.16690.2968-0.2730.0070.4418-0.1753-0.17950.12980.30570.0158-0.06090.04810.05350.206164.091962.607320.596
240.4941-1.7457-0.49886.22531.78220.5190.062-0.01980.1431-0.39440.0571-0.4072-0.12530.0574-0.11920.52530.001-0.04280.16720.02890.332775.519770.546632.0398
254.7088-0.3495-0.8861.959-1.0092.8022-0.0365-0.29470.10330.0676-0.09850.0851-0.0927-0.21820.13490.17980.094-0.00240.15380.02150.180970.1968-9.190335.5777
260.4981.1022-0.214211.218-0.30760.0957-0.02970.03110.0296-0.30190.0498-0.06440.0107-0.0146-0.02010.11410.0898-0.03710.10780.00280.060172.1745-7.118725.6119
271.7452-2.90121.06517.4597-2.45351.0336-0.05130.09340.0662-0.02940.0906-0.036-0.04460.0966-0.03930.15920.06260.05660.16550.05060.107780.81841.472119.3635
2811.834613.30173.015119.56894.62961.10640.3235-0.20480.19321.3376-0.39210.24820.3091-0.12650.06860.55510.171-0.02550.3285-0.01510.075499.4974-20.624334.786
291.4142-0.30870.19141.7703-0.35563.66760.1330.0430.12420.1856-0.0852-0.2734-0.02640.3958-0.04790.12420.0774-0.02850.14850.04810.182187.1129-8.656332.7464
301.3147-0.5792-1.32010.34061.39459.1778-0.04270.0111-0.02550.0702-0.02710.00570.5873-0.1360.06980.16430.0273-0.00770.08570.03970.158976.3707-23.014530.4098
315.476-0.9026-0.77212.21380.5333.44410.07150.04190.4483-0.03290.0825-0.1985-0.03880.5239-0.1540.1630.0544-0.03220.12190.01930.189367.448312.197821.6762
320.58410.617-1.58872.6046-5.547112.0649-0.11110.1111-0.0959-0.0027-0.0377-0.0289-0.0103-0.09280.14880.1150.0681-0.01670.1452-0.03810.185264.12212.282820.6055
331.7647-2.05171.06585.4391-2.78531.4467-0.0034-0.1144-0.1231-0.21350.20790.3830.1556-0.1511-0.20450.2467-0.0037-0.08310.1841-0.00720.335757.3699-9.238328.6534
343.5309-0.56610.15687.4642-3.69972.78210.08080.1242-0.2806-0.25570.08430.43890.2915-0.2637-0.16510.16180.0341-0.06250.1033-0.04520.066552.47632.168716.089
352.0315-0.6658-0.01112.5227-0.11881.63770.0345-0.0203-0.02480.0943-0.01720.26630.0297-0.1255-0.01740.08270.0503-0.06530.088-0.00310.1849.600110.079822.5538
363.93080.9646-0.084711.86815.83384.2496-0.07810.56960.1815-0.43490.08640.1876-0.28820.2673-0.00830.14110.04320.01140.22560.07190.120359.242316.09598.9124
372.2321-0.82150.57744.07-0.8975.50350.350.2559-0.5956-0.0515-0.18640.29490.79610.1502-0.16360.21760.1246-0.16010.1337-0.15770.285255.49-21.34572.944
386.18683.5304-6.48913.0549-3.87579.49280.41770.2723-0.21-0.0096-0.23880.11430.14470.1859-0.17890.2060.1954-0.14250.2397-0.10820.218461.1825-13.40561.5591
397.85992.1928-1.14681.6679-0.26510.34180.03340.3485-0.1728-0.45-0.20750.1453-0.03920.15790.17420.32210.1731-0.09170.42220.1140.146369.5109-1.9637-5.2069
409.64960.9839-1.571.523-0.88362.12410.17790.1446-0.1374-0.1991-0.06160.1121-0.1698-0.0056-0.11630.17970.1224-0.06910.1153-0.06480.092750.6672-4.07832.5808
413.0648-0.31960.71082.452-0.19231.95240.20540.6175-0.298-0.602-0.13710.24910.15970.0659-0.06830.29910.1893-0.19910.2773-0.16560.186748.3387-7.2995-5.836
422.46490.55354.07049.07113.59767.54540.2684-0.1537-0.36090.78090.07280.49720.6131-0.2574-0.34110.13320.0228-0.10890.1482-0.04480.380643.3833-15.92349.4067
433.2356-0.92021.94211.2702-1.43022.39570.2380.4744-0.1832-0.6085-0.29850.04510.10960.20470.06060.87470.312-0.10510.6179-0.05010.398478.2996-12.6611-6.1834
447.40594.9791.763910.27042.06932.45710.1010.33460.4023-0.3607-0.23620.4127-0.3442-0.02190.13520.21050.2110.01350.27040.02930.047175.8844-10.97043.124
455.08650.283-0.59263.147-0.52634.0421-0.08130.126-0.4028-0.0629-0.00140.35680.4212-0.07280.08270.171-0.0166-0.0630.0253-0.04980.207351.9545-30.95237.7499
4610.02851.8350.14391.75-0.43770.33940.03950.3417-0.5268-0.306-0.0972-0.04840.18560.15080.05770.20420.1503-0.03830.1296-0.02830.101471.2149-23.309710.0083
473.5928-0.3939-0.03133.7444-0.50193.39490.07240.3252-0.2852-0.4386-0.3168-0.34120.51880.26720.24440.32690.30050.04120.3162-0.02220.244687.269-24.1794.4462
480.2036-0.347-0.77950.97990.32788.37180.06210.05880.03120.0515-0.0608-0.1276-0.27460.2855-0.00130.13590.1228-0.00120.17470.03860.186490.3494-7.65524.1221
495.7895-2.24130.44532.07770.2795.52680.0239-0.3752-0.54450.09390.12020.41760.2934-0.8498-0.14410.1337-0.0164-0.0450.360.29070.406910.243810.238819.3951
501.87360.92391.364712.23066.40653.8641-0.2136-0.06-0.24610.25130.19710.53080.11180.06870.01650.14920.0641-0.0690.25390.10830.269113.924817.29812.7012
511.8475-2.33020.72056.4472-0.11060.4757-0.1337-0.1349-0.04690.25130.12460.003-0.0372-0.04250.00910.04060.0491-0.01770.1170.05020.123421.678528.745611.9824
521.67241.1225-2.531714.4165-7.90476.7548-0.0766-0.0565-0.1061-0.12810.0749-0.1320.17960.0750.00170.1170.0467-0.08490.1881-0.00630.39231.8239-1.374115.2931
533.0181-0.3010.17681.4543-0.98332.57810.0968-0.2599-0.23680.21850.16760.17250.0219-0.1505-0.26440.13960.0796-0.08780.25130.11110.278827.525613.293420.5557
542.29730.421-1.87951.8596-3.39526.9282-0.10870.1042-0.365-0.09930.0685-0.00160.2124-0.24310.04030.122-0.0091-0.06960.05780.04530.272419.305-1.238512.9977
556.1837-0.7603-0.28653.19420.92553.6609-0.1053-0.89450.07850.20290.1905-0.1809-0.16850.3102-0.08520.13650.1112-0.03380.33480.05720.14277.55935.764217.0999
560.4681-0.11860.59764.6453-1.68592.0223-0.0474-0.1938-0.4047-0.08510.30740.177-0.0022-0.3426-0.25990.06710.09830.0250.34760.17550.47662.554719.711710.922
572.5502-1.5828-0.09796.1964-0.13741.98560.0507-0.0516-0.10810.05070.08790.02420.1765-0.3204-0.13870.10750.0461-0.07040.27340.13230.2008-4.595432.10173.8901
581.8104-0.39541.19910.98690.49342.69210.1252-0.4985-0.46960.13540.10550.19020.1021-0.6526-0.23070.08440.0817-0.01770.50350.25820.375-11.652429.78078.4424
597.7550.9722-1.09915.0643-2.68772.4861-0.0802-0.4830.23460.05570.1076-0.0584-0.046-0.137-0.02740.09570.1277-0.02310.29220.00630.0362-3.028241.177215.6168
607.51413.8605-2.44254.1351-3.07672.49590.3404-0.18310.06650.1412-0.19530.1431-0.19470.267-0.14510.2018-0.0116-0.020.2138-0.01640.14044.891740.7796-1.4588
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 22
2X-RAY DIFFRACTION2A23 - 49
3X-RAY DIFFRACTION3A50 - 85
4X-RAY DIFFRACTION4A86 - 115
5X-RAY DIFFRACTION5A116 - 194
6X-RAY DIFFRACTION6A195 - 208
7X-RAY DIFFRACTION7B-1 - 23
8X-RAY DIFFRACTION8B24 - 50
9X-RAY DIFFRACTION9B51 - 89
10X-RAY DIFFRACTION10B90 - 117
11X-RAY DIFFRACTION11B118 - 191
12X-RAY DIFFRACTION12B192 - 208
13X-RAY DIFFRACTION13C-1 - 21
14X-RAY DIFFRACTION14C22 - 49
15X-RAY DIFFRACTION15C50 - 85
16X-RAY DIFFRACTION16C86 - 114
17X-RAY DIFFRACTION17C115 - 184
18X-RAY DIFFRACTION18C185 - 208
19X-RAY DIFFRACTION19D-1 - 23
20X-RAY DIFFRACTION20D24 - 50
21X-RAY DIFFRACTION21D51 - 84
22X-RAY DIFFRACTION22D85 - 115
23X-RAY DIFFRACTION23D116 - 178
24X-RAY DIFFRACTION24D179 - 208
25X-RAY DIFFRACTION25E-1 - 22
26X-RAY DIFFRACTION26E23 - 50
27X-RAY DIFFRACTION27E51 - 102
28X-RAY DIFFRACTION28E103 - 110
29X-RAY DIFFRACTION29E111 - 191
30X-RAY DIFFRACTION30E192 - 208
31X-RAY DIFFRACTION31F0 - 23
32X-RAY DIFFRACTION32F24 - 50
33X-RAY DIFFRACTION33F51 - 84
34X-RAY DIFFRACTION34F85 - 106
35X-RAY DIFFRACTION35F107 - 188
36X-RAY DIFFRACTION36F189 - 208
37X-RAY DIFFRACTION37G0 - 26
38X-RAY DIFFRACTION38G27 - 49
39X-RAY DIFFRACTION39G50 - 83
40X-RAY DIFFRACTION40G84 - 109
41X-RAY DIFFRACTION41G110 - 188
42X-RAY DIFFRACTION42G189 - 208
43X-RAY DIFFRACTION43H0 - 21
44X-RAY DIFFRACTION44H22 - 47
45X-RAY DIFFRACTION45H48 - 59
46X-RAY DIFFRACTION46H60 - 94
47X-RAY DIFFRACTION47H95 - 191
48X-RAY DIFFRACTION48H192 - 208
49X-RAY DIFFRACTION49I-1 - 23
50X-RAY DIFFRACTION50I24 - 50
51X-RAY DIFFRACTION51I51 - 99
52X-RAY DIFFRACTION52I100 - 109
53X-RAY DIFFRACTION53I110 - 185
54X-RAY DIFFRACTION54I186 - 208
55X-RAY DIFFRACTION55J-1 - 22
56X-RAY DIFFRACTION56J23 - 81
57X-RAY DIFFRACTION57J82 - 110
58X-RAY DIFFRACTION58J111 - 155
59X-RAY DIFFRACTION59J156 - 199
60X-RAY DIFFRACTION60J200 - 208

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