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- PDB-3qi0: Structural, thermodynamic and kinetic analysis of the picomolar b... -

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Basic information

Entry
Database: PDB / ID: 3qi0
TitleStructural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein-II (BLIP-II) with class A beta-lactamases
ComponentsBeta-lactamase inhibitory protein II
KeywordsHYDROLASE INHIBITOR / enzyme-inhibitor complex / BSGC / beta-propeller / beta-lactamase / protein:protein interaction
Function / homology
Function and homology information


: / Regulator of chromosome condensation (RCC1) repeat / Regulator of chromosome condensation 1/beta-lactamase-inhibitor protein II / Regulator of chromosome condensation, RCC1 / Regulator of chromosome condensation (RCC1) repeat profile. / Regulator of chromosome condensation 1/beta-lactamase-inhibitor protein II / 7 Propeller / Methylamine Dehydrogenase; Chain H / Mainly Beta
Similarity search - Domain/homology
Beta-lactamase inhibitory protein II
Similarity search - Component
Biological speciesStreptomyces exfoliatus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsBrown, N.G. / Chow, D.C. / Sankaran, B. / Zwart, P. / Prasad, B.V.V. / Palzkill, T.
CitationJournal: J.Biol.Chem. / Year: 2011
Title: Analysis of the binding forces driving the tight interactions between beta-lactamase inhibitory protein-II (BLIP-II) and class A beta-lactamases.
Authors: Brown, N.G. / Chow, D.C. / Sankaran, B. / Zwart, P. / Prasad, B.V. / Palzkill, T.
History
DepositionJan 26, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 20, 2011Provider: repository / Type: Initial release
Revision 1.1Feb 29, 2012Group: Database references
Revision 1.2Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Beta-lactamase inhibitory protein II
B: Beta-lactamase inhibitory protein II
C: Beta-lactamase inhibitory protein II
D: Beta-lactamase inhibitory protein II
E: Beta-lactamase inhibitory protein II
F: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)173,52841
Polymers170,1666
Non-polymers3,36235
Water3,585199
1
A: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,0338
Polymers28,3611
Non-polymers6727
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,1299
Polymers28,3611
Non-polymers7698
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,7455
Polymers28,3611
Non-polymers3844
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,9377
Polymers28,3611
Non-polymers5766
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,1299
Polymers28,3611
Non-polymers7698
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,5533
Polymers28,3611
Non-polymers1922
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
D: Beta-lactamase inhibitory protein II
F: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,49010
Polymers56,7222
Non-polymers7698
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2070 Å2
ΔGint-82 kcal/mol
Surface area19750 Å2
MethodPISA
8
B: Beta-lactamase inhibitory protein II
C: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,87514
Polymers56,7222
Non-polymers1,15312
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2610 Å2
ΔGint-113 kcal/mol
Surface area19650 Å2
MethodPISA
9
E: Beta-lactamase inhibitory protein II
hetero molecules

A: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,16317
Polymers56,7222
Non-polymers1,44115
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_545-x,y-1/2,-z+1/21
Buried area3080 Å2
ΔGint-151 kcal/mol
Surface area19750 Å2
MethodPISA
10
A: Beta-lactamase inhibitory protein II
hetero molecules

B: Beta-lactamase inhibitory protein II
C: Beta-lactamase inhibitory protein II
D: Beta-lactamase inhibitory protein II
E: Beta-lactamase inhibitory protein II
F: Beta-lactamase inhibitory protein II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)173,52841
Polymers170,1666
Non-polymers3,36235
Water1086
TypeNameSymmetry operationNumber
crystal symmetry operation3_545-x,y-1/2,-z+1/21
identity operation1_555x,y,z1
Buried area13770 Å2
ΔGint-368 kcal/mol
Surface area53140 Å2
MethodPISA
Unit cell
Length a, b, c (Å)114.606, 114.737, 173.827
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1114A43 - 310
2114B43 - 310
3114C43 - 310
4114D43 - 310
5114E43 - 310
6114F43 - 310

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Components

#1: Protein
Beta-lactamase inhibitory protein II


Mass: 28360.947 Da / Num. of mol.: 6 / Fragment: unp residues 41-311
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces exfoliatus (bacteria) / Gene: bliB / Production host: Escherichia coli (E. coli) / References: UniProt: O87916
#2: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 35 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 199 / Source method: isolated from a natural source / Formula: H2O

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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: 3.36 Å3/Da / Density % sol: 63.37 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 2.0 M ammonium sulfate , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9774 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 9, 2009
RadiationMonochromator: Single crystal, cylindrically bent Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 2.8→50 Å / Num. all: 57635 / Num. obs: 57289 / % possible obs: 99.4 % / Observed criterion σ(I): -3
Reflection shellResolution: 2.8→2.85 Å / % possible all: 90.1

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
REFMAC5.5.0102refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→50 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.88 / SU B: 25.616 / SU ML: 0.229 / Cross valid method: THROUGHOUT / ESU R Free: 0.322 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24251 2898 5.1 %RANDOM
Rwork0.1952 ---
obs0.19758 54285 99.29 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 27.105 Å2
Baniso -1Baniso -2Baniso -3
1--1.22 Å20 Å20 Å2
2--0.37 Å20 Å2
3---0.85 Å2
Refinement stepCycle: LAST / Resolution: 2.8→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11443 0 175 199 11817
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0180.02111829
X-RAY DIFFRACTIONr_angle_refined_deg1.6331.93516175
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.04951605
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.7225.946444
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.202151590
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.3011518
X-RAY DIFFRACTIONr_chiral_restr0.1040.21765
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0219048
X-RAY DIFFRACTIONr_mcbond_it0.8251.57851
X-RAY DIFFRACTIONr_mcangle_it1.711212310
X-RAY DIFFRACTIONr_scbond_it3.05833978
X-RAY DIFFRACTIONr_scangle_it5.4654.53865
Refine LS restraints NCS

Ens-ID: 1 / Number: 1895 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDTypeRms dev position (Å)Weight position
1AMEDIUM POSITIONAL0.270.5
2BMEDIUM POSITIONAL0.270.5
3CMEDIUM POSITIONAL0.290.5
4DMEDIUM POSITIONAL0.280.5
5EMEDIUM POSITIONAL0.260.5
6FMEDIUM POSITIONAL0.350.5
1AMEDIUM THERMAL1.192
2BMEDIUM THERMAL1.422
3CMEDIUM THERMAL1.342
4DMEDIUM THERMAL1.062
5EMEDIUM THERMAL1.112
6FMEDIUM THERMAL3.172
LS refinement shellResolution: 2.792→2.864 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.327 182 -
Rwork0.269 3638 -
obs--91.61 %
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.5747-1.3412-0.33693.17160.77590.2036-0.0235-0.03960.06640.10430.0661-0.0798-0.01040.0473-0.04260.1666-0.0578-0.01260.138-0.02880.20386.342310.464247.7864
24.0039-0.91618.63070.2119-1.973818.6133-0.56560.41020.30630.1494-0.0702-0.0841-1.20640.85430.63580.25970.0447-0.19440.35610.00820.16689.88125.971657.6379
34.5559-1.4268-3.68135.9351-1.36764.1341-0.1245-0.383-0.0764-0.15770.09470.01560.1750.3010.02980.0490.0532-0.06170.19080.03330.18928.9352-2.932954.0667
40.2536-0.2781-0.21941.01080.57210.34620.0068-0.00510.16190.07160.0546-0.02590.02250.0279-0.06140.134-0.0066-0.0520.12540.00920.17681.62941.876754.7038
50.2887-0.3477-0.45410.44440.57470.7455-0.0443-0.05350.045-0.00690.0848-0.0109-0.00230.1189-0.04050.1568-0.0157-0.03310.15770.03240.1794-5.98543.628258.5865
60.82730.0702-0.77730.0078-0.06210.74130.0219-0.0290.06080.00460.01250.0106-0.03810.0654-0.03450.1827-0.0142-0.07020.17230.02630.1376-3.3754-2.762253.2461
70.6638-0.5153-0.87620.45990.93572.2523-0.0393-0.1068-0.12-0.02010.07140.054-0.1510.0821-0.03210.13260.0535-0.04290.09940.03140.1678-6.5967-7.631855.4857
812.3966-6.6343-3.7736.38353.81022.2830.25150.41750.25840.0945-0.0728-0.33610.0513-0.0354-0.17860.25570.0274-0.02820.14150.03530.1613-15.99340.61549.3282
97.3176-1.8614-4.42850.78671.60063.3982-0.3956-0.1862-0.3263-0.11060.10750.1366-0.07840.1760.28810.1728-0.0044-0.00950.13140.09670.1013-15.0998-12.101351.1062
100.8489-0.9219-0.3021.14010.17440.5921-0.0641-0.05830.08340.01160.0591-0.1993-0.0435-0.09520.0050.15820.01180.00330.13130.02480.1674-8.021-8.326346.9404
112.33560.6484-0.89480.202-0.27580.37830.02520.1044-0.02720.00960.03020.0515-0.0258-0.0339-0.05540.21240.0474-0.05230.11330.00920.1832-12.9173-9.438941.2369
120.1007-0.18660.02994.29420.06260.01270.10860.03040.09480.0239-0.15720.09950.03110.00640.04860.2187-0.01930.03530.1490.01930.1667-6.9643-10.191936.6705
131.7609-1.5465-0.79132.2541.49621.09130.01660.04150.0470.0245-0.02090.03980.02190.03650.00430.1609-0.0332-0.02180.1036-0.02720.1489-6.1547-11.112531.7734
147.7455-11.9446-2.208919.79932.33831.4841-0.1314-0.20840.02820.04640.36250.15730.1306-0.0114-0.23110.13340.0049-0.01490.13450.06970.1686-6.0408-2.413125.2978
151.249-0.1432-0.20320.01970.02010.0375-0.0349-0.00370.10960.02320.03-0.0171-0.0216-0.0090.0050.22320.0258-0.06270.16250.01340.10370.7918-6.876431.1195
160.0470.2103-0.06243.4697-0.78460.20560.08250.00330.0222-0.2209-0.149-0.0941-0.00690.06380.06650.24080.01630.02850.1350.03450.15644.0474-1.883827.9562
171.615-0.8463-1.25870.50650.64990.98890.11550.04450.048-0.1406-0.09440.0247-0.0817-0.0056-0.02110.19920.0343-0.02050.156-0.00060.17428.9601-0.268633.1087
182.0921-2.5115-0.05573.0265-0.11793.16440.13360.0070.1228-0.1627-0.0292-0.1473-0.07030.2307-0.10440.1039-0.0094-0.00180.05070.01990.16213.83264.650636.8284
191.8272-0.4269-1.22331.35881.27241.59360.20.130.20020.3210.0791-0.23930.1667-0.0187-0.27910.1881-0.0245-0.02710.16370.0260.071614.3326-0.917343.5554
209.9105-3.3626.02161.974-3.37326.44840.0028-0.5528-0.14020.02240.05230.1587-0.1485-0.0775-0.05510.0787-0.0281-0.00630.1095-0.00870.17847.92633.62445.659
213.81381.2654-1.25040.4211-0.41430.41610.0172-0.0960.07280.0116-0.01430.01430.00540.0642-0.00290.14440.0211-0.02890.217-0.00530.137423.7122-24.573293.1887
225.54473.07673.18022.68360.6513.09480.00660.04210.08820.1882-0.11540.0042-0.22020.20190.10880.1526-0.0260.00390.0906-0.07590.110719.0207-14.676896.9126
234.17190.0032-0.60082.1371-4.21278.3964-0.2040.25020.08590.0950.1306-0.0194-0.1585-0.28250.07340.06160.0139-0.00150.1198-0.03760.183210.2589-18.322995.8963
241.4102-0.4704-1.00491.67011.42391.673-0.03410.04550.17940.08010.0877-0.1180.01570.1236-0.05360.107-0.0097-0.02190.1702-0.01280.153815.1021-17.581488.5327
250.00730.01140.01920.0359-0.14811.80060.02560.0046-0.0210.0591-0.0114-0.0344-0.09090.1722-0.01420.1324-0.0096-0.02680.1753-0.0320.208916.6521-13.5681.0071
260.0177-0.0378-0.09030.46060.83021.53940.02370.00940.02980.12860.1042-0.06880.19240.1299-0.12790.14860.0053-0.00440.1317-0.01160.169210.2281-18.975283.674
273.0513-0.5953-0.44131.85250.71750.30160.08580.27010.03220.0421-0.0467-0.0775-0.005-0.0097-0.03910.1021-0.00210.00340.1339-0.00290.12245.5821-16.652180.365
288.2417.3659-6.94836.584-6.21175.86320.0528-0.5411-0.37030.0151-0.4412-0.3402-0.010.44590.38840.19170.01340.01780.29040.00130.339913.904-22.412870.9978
293.2373-0.31425.68633.0733-2.064810.74120.1011-0.1444-0.06060.0005-0.0138-0.03510.1598-0.2433-0.08730.10950.0332-0.00870.1274-0.02160.11881.1289-20.957171.8394
300.0839-0.2417-0.16280.75590.49840.3427-0.0406-0.0121-0.04030.03490.00280.07680.0583-0.01980.03780.1352-0.00290.01110.1562-0.01990.16275.1689-25.236278.7053
310.0063-0.0010.09370.0031-0.00531.46110.01830.0101-0.00020.003-0.0167-0.01290.2710.0524-0.00160.12290.00180.01120.1627-0.02090.19753.9284-30.871573.7501
320.18440.17130.0310.26770.0860.0359-0.19810.02140.0261-0.14490.13810.1161-0.01270.05970.060.22410.01480.00950.21650.00120.20813.2722-35.424379.7882
330.2706-0.3848-0.38560.62030.78781.3387-0.0091-0.03350.030.06320.0558-0.03610.17940.0726-0.04660.0929-0.0017-0.01830.1282-0.00870.17162.1203-40.417680.6155
3433.29596.0806-16.80821.1225-3.04118.5565-0.3855-0.2307-0.5919-0.0832-0.042-0.05460.14440.09590.42750.14880.0624-0.03560.094-0.02490.253110.7395-46.848180.651
350.78620.2596-1.00780.1357-0.42551.4839-0.111-0.0513-0.0874-0.01920.0256-0.03790.09410.03150.08540.11660.00340.04530.1386-0.03540.21926.4288-41.222387.3615
361.37270.566-0.43550.2348-0.17570.1687-0.0551-0.0394-0.1312-0.02020.0011-0.05530.07970.0450.05390.14360.02290.01840.1443-0.00380.193311.6276-44.346490.5236
371.43330.8785-1.40231.0372-1.56052.7192-0.1797-0.0277-0.1322-0.07610.0927-0.01750.10640.09030.0870.0990.0013-0.00180.15970.01440.138512.9385-39.367195.7493
381.6806-0.8074-0.95481.7951-0.27190.9224-0.1467-0.142-0.11960.1356-0.0128-0.09970.05450.12250.15950.06060.00020.00610.1646-0.01210.12818.0441-35.6629100.5224
392.16441.10382.84831.09621.14053.93130.0743-0.02030.0437-0.0532-0.11530.06880.14230.03910.0410.05010.0534-0.01210.2177-0.02570.156612.1403-28.8157101.0736
400.50691.24910.70673.10121.73480.9989-0.08350.01610.0404-0.1868-0.02160.0683-0.12670.01310.10510.0603-0.0092-0.04760.209-0.0070.196216.8378-26.666794.799
414.2294-0.4878-0.79130.3468-0.61171.8605-0.02510.01330.0795-0.0642-0.0216-0.03750.1360.07120.04670.1476-0.014-0.02120.1177-0.00570.140216.8135-28.491363.0699
423.04130.41562.30870.11150.21081.9536-0.0793-0.6109-0.0678-0.1085-0.1199-0.14090.1293-0.38640.19920.2140.10850.20930.16390.09140.336119.9524-18.468965.6609
4310.8597-1.6935-1.56520.26470.24320.22690.11680.51230.0953-0.0293-0.0907-0.0136-0.0039-0.0726-0.02610.1640.0265-0.0020.0360.0380.12515.5113-15.613257.563
440.7734-0.3957-0.80755.7975-1.07191.2397-0.0247-0.14410.0857-0.04910.114-0.05580.04710.1562-0.08930.1430-0.01320.1448-0.03160.100222.4811-20.682756.631
451.19190.869-0.04262.10840.22210.1263-0.0479-0.1724-0.1165-0.08370.06320.04450.03780.1235-0.01530.16330.00790.02090.1494-0.01650.146830.8146-21.991254.7702
460.58440.2431-0.74530.1093-0.32190.9719-0.0110.0606-0.0366-0.0093-0.0232-0.01360.041-0.02410.03430.17130.0067-0.0210.2098-0.01130.135923.8035-20.214349.6719
471.5055-2.2891.0665.1337-2.92941.79920.05520.05320.0633-0.1568-0.066-0.10380.08830.03880.01080.1589-0.03430.01340.0971-0.03170.180425.9893-16.93145.2555
485.35660.9441.11692.3285-1.94882.36320.2312-0.1367-0.04950.343-0.13670.0491-0.24540.0477-0.09450.1928-0.0084-0.03430.2284-0.02980.192831.2985-29.691342.7881
4914.57444.8518-6.66471.6168-2.21823.0484-0.01080.21840.2577-0.01420.10790.07430.0052-0.0907-0.09710.2092-0.05730.0180.1962-0.03720.135627.9997-20.065935.3649
501.18130.2456-0.56993.9658-0.36270.44970.00730.145-0.0682-0.03690.07620.06350.0912-0.0378-0.08350.1535-0.0175-0.02830.13260.02070.146221.5185-22.800940.7073
510.3278-0.2564-0.450.20090.35240.62960.02810.0928-0.0623-0.0252-0.08440.0433-0.0124-0.09770.05630.21020.0712-0.01410.175-0.00540.213520.8163-27.469234.9345
520.006-0.01930.04790.1839-0.31760.60970.02180.03050.00350.0721-0.06330.0145-0.05860.21190.04160.20990.0445-0.00870.18450.0430.188413.6383-28.188336.3877
530.11030.0039-0.43980.00520.03022.2218-0.09110.0307-0.0504-0.0281-0.0193-0.00350.0911-0.08310.11030.20240.006-0.01650.1277-0.03410.1699.6523-30.65134.536
540.1817-0.8097-0.22923.63251.02550.29030.07290.01520.0544-0.1302-0.033-0.2587-0.0425-0.0266-0.03990.2236-0.0121-0.04840.1411-0.00990.20538.1819-40.200938.106
550.2196-0.0745-0.00130.1769-0.12970.1292-0.08140.129-0.0070.0603-0.0106-0.09710.0212-0.00470.0920.17870.0093-0.04010.1111-0.00120.17175.3718-31.400141.4017
560.01220.00210.03790.02620.00570.11820.03110.0303-0.00260.0363-0.02510.05530.09610.0975-0.00610.1880.0127-0.00880.1255-0.03080.19322.621-35.840645.879
572.51130.19850.46090.03470.10580.7031-0.0218-0.0306-0.11270.0456-0.0048-0.01340.07790.04160.02650.15210.0191-0.02990.1023-0.01840.13772.5782-31.500251.8236
580.33390.4656-0.72180.6494-1.0091.5922-0.02660.0206-0.0327-0.02450.022-0.04250.0262-0.02590.00460.15130.0554-0.03960.0983-0.05590.16423.1697-30.639959.592
591.95321.02272.3970.53611.25522.9431-0.196-0.01840.1112-0.12090.01850.0604-0.2684-0.02160.17750.106-0.00850.01070.08560.01710.21015.5573-22.242858.5055
600.1688-0.02270.45410.0042-0.07861.50150.07190.0497-0.02950.00710.00550.0034-0.05460.2761-0.07750.1957-0.0293-0.01820.1801-0.00590.171112.7214-25.89158.4473
613.68632.07891.60391.66552.13393.87480.14740.11780.00460.00340.0159-0.0027-0.1102-0.1024-0.16330.07520.0218-0.01760.1463-0.00750.229742.5216-47.899169.7576
620.21550.8606-0.42813.4414-1.73761.0357-0.0039-0.04340.0713-0.2207-0.1270.25010.32860.05940.13090.33940.02390.25340.1375-0.09520.332152.4319-50.386866.8006
630.0295-0.09740.26390.64530.35187.9206-0.05330.0250.01560.3833-0.04190.04710.07570.43770.09530.233-0.02270.04320.1906-0.02810.237755.0406-42.095371.3337
640.01080.0872-0.08180.7217-0.67680.63480.00120.01050.0018-0.0270.03480.03690.0257-0.0326-0.03590.08610.0382-0.02160.2338-0.11020.16350.0755-41.22964.3649
650.3164-0.10390.64711.62971.19072.56580.07560.0382-0.0970.02010.06790.08070.13280.1018-0.14360.13060.0151-0.00220.22-0.01420.152449.0632-39.031956.0686
663.01190.9672-0.0311.8483-0.480.6111-0.23640.078-0.09250.0590.2120.2128-0.1652-0.04440.02440.0797-0.03160.02480.1978-0.07960.131150.9063-34.358163.1577
672.22271.50571.52111.14071.40962.5352-0.14970.10320.0436-0.06010.08370.09390.0250.05220.0660.04550.00070.01120.2332-0.040.161454.0755-29.6361.1079
6810.40920.7146-6.31190.15460.831819.0734-0.31780.2942-0.104-0.0168-0.0130.00880.1622-0.36920.33080.1623-0.03830.01810.1429-0.00140.249941.3149-27.531955.8005
691.6790.694.65040.29021.865813.2917-0.0148-0.03160.1437-0.0025-0.05790.09090.0895-0.04340.07270.1035-0.039-0.02960.2011-0.02560.243250.8974-19.716659.3344
702.968-0.29120.18381.26470.33180.1170.10460.04620.19470.1076-0.130.12380.0417-0.04470.02540.103-0.02350.01770.2098-0.01220.124948.0228-25.384765.6734
711.4386-0.81790.98550.4665-0.570.9599-0.0735-0.0049-0.11940.03460.02070.070.0958-0.04790.05270.1523-0.0264-0.00880.183-0.03130.192843.3356-19.591766.3504
720.25270.07670.30631.6846-0.14840.40840.0218-0.09550.023-0.1719-0.0425-0.0460.0577-0.10410.02070.1381-0.02090.03070.1846-0.04930.126442.5755-21.021873.5421
732.68381.2382.99622.22731.55083.3666-0.0154-0.1591-0.06430.01240.09830.1641-0.0039-0.153-0.08280.1116-0.01130.00510.1386-0.02550.167239.9308-19.493777.6079
740.1318-0.10780.07970.0933-0.06980.0525-0.08850.13340.10320.1245-0.0383-0.1035-0.09270.05530.12690.2328-0.0605-0.080.2819-0.02040.330.3848-23.123578.7666
752.7379-0.23750.64111.0044-0.18890.16950.07470.2212-0.1609-0.034-0.0220.01480.01370.0544-0.05270.0933-0.01970.03310.1707-0.02880.123939.4607-26.462981.9007
760.17730.2085-0.11620.6261-0.14640.0766-0.0801-0.0749-0.0704-0.13430.03980.07590.04840.04420.04030.08330.0363-0.00780.1824-0.00610.171734.8617-30.999984.2
770.98790.31860.84550.31380.84942.51-0.0201-0.0456-0.1134-0.02630.0180.02360.0333-0.08520.00210.1377-0.0134-0.0280.15610.00320.137239.1273-36.969584.1729
780.05640.3319-0.24692.0557-1.35271.3191-0.01850.02210.0123-0.11520.14450.10770.1138-0.1572-0.12610.13090.0224-0.02540.1528-0.02830.181240.0741-44.700383.431
790.01660.18680.1372.11271.55041.1393-0.00620.0138-0.0124-0.00580.1309-0.1545-0.01140.0829-0.12470.09380.06070.01320.22960.01720.152648.4475-43.500481.1875
800.0497-0.3587-0.05842.79980.3270.11840.00510.0313-0.0421-0.0486-0.18120.06420.005-0.0270.17610.0966-0.02380.01520.1948-0.03050.335144.898-43.333573.9721
813.135-0.06380.677310.26196.34584.09480.0208-0.01830.0939-0.15220.0318-0.1846-0.10370.0104-0.05260.1078-0.0048-0.02010.0992-0.03960.202224.0333-54.084443.4602
826.48995.2005-1.69316.6122-4.52824.5556-0.54250.0833-0.06940.61880.334-0.1877-1.2388-0.34440.20850.51850.0847-0.05720.0959-0.00640.131721.5494-50.82633.7464
834.91552.78745.21757.44113.78455.65870.2235-0.3465-0.3467-0.04910.1998-0.55250.1815-0.3171-0.42340.17250.03330.05470.1883-0.01220.079529.6367-54.790730.6439
841.30820.30250.60860.07170.13520.31930.14840.0714-0.13710.04490.0047-0.0160.03270.0981-0.15310.1849-0.0480.05390.2008-0.11450.20730.4309-48.030236.1676
852.6-1.25170.91770.613-0.43650.3271-0.0205-0.09070.0328-0.01660.0142-0.0267-0.0287-0.04170.00620.2514-0.04870.04530.1673-0.01110.178632.425-39.796137.7603
861.43550.954-1.53810.968-0.80323.44030.11360.001-0.2407-0.05920.0818-0.31710.0755-0.0226-0.19540.12540.0056-0.02280.1856-0.04280.192337.293-46.7335.7374
870.62140.3761.30380.23770.77773.7863-0.07180.07310.002-0.0330.08390.00960.00160.2435-0.0120.1549-0.01180.04880.2391-0.05650.110941.8888-44.210632.6467
884.09032.07282.87415.72717.59618.928-0.07550.2207-0.27350.18920.06860.2044-0.4217-0.80550.00690.0340.02220.02010.1915-0.0630.204343.8479-39.670645.5494
891.37292.56350.37434.80670.6920.1047-0.03380.0450.0175-0.07430.01030.0339-0.00990.03890.02360.104-0.01970.06930.3349-0.02370.273751.72-42.358435.9736
900.7373-0.5122-0.60991.37130.58210.57680.0516-0.02960.03780.11870.0557-0.2067-0.02590.1171-0.10730.10960.01830.04520.1743-0.05770.19246.2703-49.016638.4344
911.39141.27180.85961.19860.79650.5343-0.02490.0589-0.01890.01130.0775-0.1163-0.00080.0479-0.05260.16480.06090.00520.2131-0.08490.30452.1674-49.899942.7891
923.070.8015-1.54810.2328-0.6042.75070.1143-0.0002-0.0337-0.0220.0025-0.01870.41550.2469-0.11670.1230.05790.00690.1747-0.1110.296750.7069-57.006443.4176
931.57751.07050.06420.74930.03670.0049-0.04160.0877-0.3603-0.05380.0435-0.30660.00730.0135-0.00190.14250.09610.01850.2298-0.10730.325352.4556-61.307745.4437
944.1789-5.6159-6.6429.924512.366415.5372-0.0407-0.2886-0.26860.33810.3932-0.18650.49210.463-0.35250.27080.08480.00690.132-0.0190.24248.8243-63.138555.1682
950.5630.29770.48290.16250.2580.41590.080.0322-0.13480.04210.0076-0.0350.05980.0211-0.08760.21620.0831-0.03340.2062-0.09770.317645.6532-65.620146.1445
960.8430.41950.69770.69320.87473.31740.23860.144-0.11150.03770.0991-0.29770.07630.0351-0.33770.15430.0559-0.07180.0907-0.09440.255741.182-68.540950.3186
970.1154-0.44330.01591.7463-0.06830.1775-0.0677-0.0533-0.00520.18350.1953-0.05320.16420.0816-0.12760.25080.0731-0.05090.1278-0.06530.220135.2711-68.22846.0765
984.49140.56780.94271.93120.01180.20780.1578-0.4649-0.096-0.0281-0.1526-0.28290.056-0.1014-0.00510.1908-0.008-0.06350.1097-0.03960.152827.5141-67.789144.997
990.882-1.1897-0.08391.60980.11050.0115-0.0349-0.00570.15140.04930.0309-0.22750.0296-0.00670.00410.224-0.03430.0120.1391-0.050.139628.6454-65.023636.81
1000.88511.51080.89113.53223.62425.5502-0.1053-0.07810.0371-0.2005-0.03640.1061-0.21060.14730.14170.1290.0331-0.03340.1291-0.08610.2128.6262-58.023640.7858
1011.6052-0.2045-1.51186.5398-2.89652.97420.27860.0912-0.151-0.0887-0.3067-0.065-0.07470.16430.02810.40360.198-0.20240.1671-0.16190.577448.6135-78.512662.3363
1020.0736-0.24952.61990.8703-9.113895.52260.06180.0001-0.035-0.10130.00160.01090.95350.3193-0.06340.15820.0795-0.08360.07190.10320.719558.084-81.23166.3078
10313.8343-27.03499.868467.1665-7.110617.379-0.4596-0.7710.43151.48320.6607-1.39340.292-1.2174-0.20110.0739-0.0761-0.14920.28250.33880.604353.9754-80.889175.1234
1040.47160.71011.43791.07042.17144.6270.1310.0668-0.20320.13490.1332-0.29390.30450.3756-0.26420.25850.1556-0.10050.23470.1620.532854.6474-73.36870.7626
1055.83170.80070.04561.1956-1.885714.56910.13050.0655-0.4455-0.1913-0.2569-0.46050.1530.7010.12640.16830.0706-0.04450.19960.03950.335458.1549-65.590469.3936
10611.0027-6.34558.40644.8906-4.06257.3238-0.0205-0.2147-0.29080.24250.0780.1084-0.04130.1291-0.05760.2003-0.0467-0.11680.39360.11280.23953.0389-68.747475.6982
1073.9358-1.3772-1.78540.49160.62820.8116-0.1655-0.4616-0.19520.09630.11070.02010.08710.20880.05480.2267-0.0601-0.21690.4940.17820.251554.6061-65.543980.4912
1087.30796.0788-7.984918.8046-13.297611.9468-0.58760.4947-0.4977-1.34830.37080.31911.0814-0.50350.21680.3121-0.0685-0.07580.3584-0.00810.161848.5458-56.012472.4148
10918.080821.2574-10.006943.0945-17.95237.65340.0043-0.90750.86470.6420.1741-0.1531-0.23250.0367-0.17840.292-0.1303-0.07730.3993-0.06810.132449.7265-57.357485.0564
1106.7882-3.83816.67053.6235-4.0026.62580.5632-0.0053-0.2187-0.0517-0.39650.13010.52220.1628-0.16670.2058-0.1089-0.0450.4610.18260.10446.1135-64.307780.8337
1113.0342-0.3462-0.27516.5546-0.88070.15330.1124-0.3467-0.2040.4331-0.09820.0795-0.08550.0547-0.01410.2588-0.163-0.01740.475-0.03290.154840.2585-59.934782.0201
1120.3946-0.1358-0.10960.46521.14833.00860.0454-0.0298-0.0367-0.05170.019-0.0052-0.19350.1712-0.06450.3184-0.29450.04910.31220.03510.200335.7417-65.599482.4331
1134.5528-0.8132-3.09410.1570.56392.1146-0.00790.016-0.21520.0618-0.09940.04320.0529-0.07560.10730.4087-0.3776-0.04060.35930.00620.144530.9362-67.001182.9195
1144.21313.3084-8.167713.5104-10.613717.4635-0.06570.3099-0.29250.3418-0.30930.0913-0.0622-0.44090.3750.1221-0.14680.08130.34990.04390.232124.7981-66.855573.9435
1151.9035-0.0507-1.3222.7095-0.63891.0928-0.2046-0.3163-0.509-0.2715-0.04980.48410.26150.19480.25440.2547-0.206-0.05260.37330.14890.328430.5384-73.620178.3844
1164.026-2.9667-0.30452.27330.26640.0437-0.2634-0.4588-0.34820.27740.18420.32980.0471-0.03860.07910.3431-0.2581-0.09260.45520.02920.275127.7889-76.723973.0351
1175.0449-0.7826-0.06353.3168-2.58792.15860.13940.078-0.77050.3516-0.0040.1664-0.1956-0.0849-0.13550.3941-0.1863-0.1670.11610.12120.437233.0341-81.523171.496
1182.053-3.1668-0.50584.92150.80170.14120.4320.1846-0.3647-0.7202-0.37850.4106-0.0643-0.0804-0.05350.5165-0.0897-0.22170.09150.14620.694537.1322-85.898166.4646
11910.5179-6.24553.982610.6342-3.55661.9752-0.2788-0.1335-0.98310.15330.3565-0.9164-0.3020.2563-0.07770.3909-0.17840.00120.5183-0.00220.496743.7538-86.462472.303
1202.60913.09932.66663.68813.18432.7723-0.07010.1231-0.272-0.1490.1989-0.2835-0.17180.2297-0.12880.3023-0.029-0.11550.35660.31360.422745.2739-78.061367.6272
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A43 - 56
2X-RAY DIFFRACTION2A57 - 63
3X-RAY DIFFRACTION3A64 - 70
4X-RAY DIFFRACTION4A71 - 87
5X-RAY DIFFRACTION5A88 - 101
6X-RAY DIFFRACTION6A102 - 114
7X-RAY DIFFRACTION7A115 - 128
8X-RAY DIFFRACTION8A129 - 134
9X-RAY DIFFRACTION9A135 - 140
10X-RAY DIFFRACTION10A141 - 156
11X-RAY DIFFRACTION11A157 - 175
12X-RAY DIFFRACTION12A176 - 194
13X-RAY DIFFRACTION13A195 - 207
14X-RAY DIFFRACTION14A208 - 216
15X-RAY DIFFRACTION15A217 - 231
16X-RAY DIFFRACTION16A232 - 249
17X-RAY DIFFRACTION17A250 - 275
18X-RAY DIFFRACTION18A276 - 291
19X-RAY DIFFRACTION19A292 - 301
20X-RAY DIFFRACTION20A302 - 310
21X-RAY DIFFRACTION21B43 - 56
22X-RAY DIFFRACTION22B57 - 63
23X-RAY DIFFRACTION23B64 - 70
24X-RAY DIFFRACTION24B71 - 87
25X-RAY DIFFRACTION25B88 - 101
26X-RAY DIFFRACTION26B102 - 114
27X-RAY DIFFRACTION27B115 - 128
28X-RAY DIFFRACTION28B129 - 134
29X-RAY DIFFRACTION29B135 - 140
30X-RAY DIFFRACTION30B141 - 156
31X-RAY DIFFRACTION31B157 - 175
32X-RAY DIFFRACTION32B176 - 194
33X-RAY DIFFRACTION33B195 - 207
34X-RAY DIFFRACTION34B208 - 216
35X-RAY DIFFRACTION35B217 - 231
36X-RAY DIFFRACTION36B232 - 249
37X-RAY DIFFRACTION37B250 - 275
38X-RAY DIFFRACTION38B276 - 291
39X-RAY DIFFRACTION39B292 - 301
40X-RAY DIFFRACTION40B302 - 310
41X-RAY DIFFRACTION41C42 - 56
42X-RAY DIFFRACTION42C57 - 63
43X-RAY DIFFRACTION43C64 - 70
44X-RAY DIFFRACTION44C71 - 87
45X-RAY DIFFRACTION45C88 - 101
46X-RAY DIFFRACTION46C102 - 114
47X-RAY DIFFRACTION47C115 - 128
48X-RAY DIFFRACTION48C129 - 134
49X-RAY DIFFRACTION49C135 - 140
50X-RAY DIFFRACTION50C141 - 156
51X-RAY DIFFRACTION51C157 - 175
52X-RAY DIFFRACTION52C176 - 194
53X-RAY DIFFRACTION53C195 - 207
54X-RAY DIFFRACTION54C208 - 216
55X-RAY DIFFRACTION55C217 - 231
56X-RAY DIFFRACTION56C232 - 249
57X-RAY DIFFRACTION57C250 - 275
58X-RAY DIFFRACTION58C276 - 291
59X-RAY DIFFRACTION59C292 - 301
60X-RAY DIFFRACTION60C302 - 310
61X-RAY DIFFRACTION61D42 - 56
62X-RAY DIFFRACTION62D57 - 63
63X-RAY DIFFRACTION63D64 - 70
64X-RAY DIFFRACTION64D71 - 87
65X-RAY DIFFRACTION65D88 - 101
66X-RAY DIFFRACTION66D102 - 114
67X-RAY DIFFRACTION67D115 - 128
68X-RAY DIFFRACTION68D129 - 134
69X-RAY DIFFRACTION69D135 - 140
70X-RAY DIFFRACTION70D141 - 156
71X-RAY DIFFRACTION71D157 - 175
72X-RAY DIFFRACTION72D176 - 194
73X-RAY DIFFRACTION73D195 - 207
74X-RAY DIFFRACTION74D208 - 216
75X-RAY DIFFRACTION75D217 - 231
76X-RAY DIFFRACTION76D232 - 249
77X-RAY DIFFRACTION77D250 - 275
78X-RAY DIFFRACTION78D276 - 291
79X-RAY DIFFRACTION79D292 - 301
80X-RAY DIFFRACTION80D302 - 310
81X-RAY DIFFRACTION81E42 - 56
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