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- PDB-7jr2: Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kal... -

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Basic information

Entry
Database: PDB / ID: 7jr2
TitleCrystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin
Components
  • Cationic trypsin
  • Kunitz-type inihibitor
KeywordsHYDROLASE/INHIBITOR / Human Kallikrein 4 / Bauhinia Bauhiniordes Kallikrein Inhibitor / Bovine Trypsin / R64M mutant / BbKI / STRUCTURAL PROTEIN / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


endopeptidase inhibitor activity / trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / endopeptidase activity / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding
Similarity search - Function
Proteinase inhibitor I3, Kunitz legume / Trypsin and protease inhibitor / Soybean trypsin inhibitor (Kunitz) family of protease inhibitors / Kunitz inhibitor STI-like superfamily / : / Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Serine proteases, trypsin family, histidine active site. / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, serine active site. ...Proteinase inhibitor I3, Kunitz legume / Trypsin and protease inhibitor / Soybean trypsin inhibitor (Kunitz) family of protease inhibitors / Kunitz inhibitor STI-like superfamily / : / Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Serine proteases, trypsin family, histidine active site. / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, serine active site. / Serine proteases, trypsin domain profile. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Trypsin-like serine proteases / Thrombin, subunit H / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
Serine protease 1 / Kunitz-type inihibitor
Similarity search - Component
Biological speciesBauhinia bauhinioides (plant)
Bos taurus (domestic cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.851 Å
AuthorsLi, M. / Wlodawer, A. / Gustchina, A.
CitationJournal: Acta Crystallogr D Struct Biol / Year: 2021
Title: Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI.
Authors: Li, M. / Srp, J. / Mares, M. / Wlodawer, A. / Gustchina, A.
History
DepositionAug 11, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 21, 2021Provider: repository / Type: Initial release
Revision 1.1Aug 11, 2021Group: Database references / Category: citation / citation_author / database_2
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._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 / _citation_author.identifier_ORCID / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Nov 20, 2024Group: Data collection / Refinement description / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim
Item: _pdbx_entry_details.has_protein_modification / _struct_ncs_dom_lim.beg_auth_comp_id ..._pdbx_entry_details.has_protein_modification / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cationic trypsin
G: Kunitz-type inihibitor
B: Cationic trypsin
C: Cationic trypsin
D: Cationic trypsin
E: Cationic trypsin
F: Cationic trypsin
H: Kunitz-type inihibitor
I: Kunitz-type inihibitor
J: Kunitz-type inihibitor
K: Kunitz-type inihibitor
L: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)249,28134
Polymers247,16812
Non-polymers2,11322
Water18,8981049
1
A: Cationic trypsin
G: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,4835
Polymers41,1952
Non-polymers2883
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2240 Å2
ΔGint-47 kcal/mol
Surface area15450 Å2
MethodPISA
2
B: Cationic trypsin
H: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,3874
Polymers41,1952
Non-polymers1922
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2100 Å2
ΔGint-36 kcal/mol
Surface area15450 Å2
MethodPISA
3
C: Cationic trypsin
I: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,5796
Polymers41,1952
Non-polymers3844
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2510 Å2
ΔGint-63 kcal/mol
Surface area15310 Å2
MethodPISA
4
D: Cationic trypsin
J: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,5796
Polymers41,1952
Non-polymers3844
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2500 Å2
ΔGint-63 kcal/mol
Surface area15430 Å2
MethodPISA
5
E: Cationic trypsin
K: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,5796
Polymers41,1952
Non-polymers3844
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2500 Å2
ΔGint-60 kcal/mol
Surface area15270 Å2
MethodPISA
6
F: Cationic trypsin
L: Kunitz-type inihibitor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6757
Polymers41,1952
Non-polymers4805
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2730 Å2
ΔGint-77 kcal/mol
Surface area15520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)207.700, 207.700, 107.018
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number172
Space group name H-MP64
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 16 through 41 or resid 43...
21(chain B and (resid 16 through 41 or resid 43...
31(chain C and (resid 16 through 41 or resid 43...
41(chain D and (resid 16 through 41 or resid 43...
51(chain E and (resid 16 through 41 or resid 43...
61(chain F and (resid 16 through 41 or resid 43...
12chain G
22chain H
32chain I
42chain J
52chain K
62chain L

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ILEILEPHEPHE(chain A and (resid 16 through 41 or resid 43...AA16 - 411 - 24
121GLYGLYGLYGLY(chain A and (resid 16 through 41 or resid 43...AA43 - 17426 - 154
131ILEILELEULEU(chain A and (resid 16 through 41 or resid 43...AA176 - 185156 - 166
141GLYGLYASNASN(chain A and (resid 16 through 41 or resid 43...AA187 - 245168 - 223
211ILEILEPHEPHE(chain B and (resid 16 through 41 or resid 43...BC16 - 411 - 24
221GLYGLYGLYGLY(chain B and (resid 16 through 41 or resid 43...BC43 - 17426 - 154
231ILEILELEULEU(chain B and (resid 16 through 41 or resid 43...BC176 - 185156 - 166
241GLYGLYASNASN(chain B and (resid 16 through 41 or resid 43...BC187 - 245168 - 223
311ILEILEPHEPHE(chain C and (resid 16 through 41 or resid 43...CD16 - 411 - 24
321GLYGLYGLYGLY(chain C and (resid 16 through 41 or resid 43...CD43 - 17426 - 154
331ILEILELEULEU(chain C and (resid 16 through 41 or resid 43...CD176 - 185156 - 166
341GLYGLYASNASN(chain C and (resid 16 through 41 or resid 43...CD187 - 245168 - 223
411ILEILEPHEPHE(chain D and (resid 16 through 41 or resid 43...DE16 - 411 - 24
421GLYGLYGLYGLY(chain D and (resid 16 through 41 or resid 43...DE43 - 17426 - 154
431ILEILELEULEU(chain D and (resid 16 through 41 or resid 43...DE176 - 185156 - 166
441GLYGLYASNASN(chain D and (resid 16 through 41 or resid 43...DE187 - 245168 - 223
511ILEILEPHEPHE(chain E and (resid 16 through 41 or resid 43...EF16 - 411 - 24
521GLYGLYGLYGLY(chain E and (resid 16 through 41 or resid 43...EF43 - 17426 - 154
531ILEILELEULEU(chain E and (resid 16 through 41 or resid 43...EF176 - 185156 - 166
541GLYGLYASNASN(chain E and (resid 16 through 41 or resid 43...EF187 - 245168 - 223
611ILEILEPHEPHE(chain F and (resid 16 through 41 or resid 43...FG16 - 411 - 24
621GLYGLYGLYGLY(chain F and (resid 16 through 41 or resid 43...FG43 - 17426 - 154
631ILEILELEULEU(chain F and (resid 16 through 41 or resid 43...FG176 - 185156 - 166
641GLYGLYASNASN(chain F and (resid 16 through 41 or resid 43...FG187 - 245168 - 223
112SERSERTHRTHRchain GGB1 - 1632 - 164
212SERSERTHRTHRchain HHH1 - 1632 - 164
312SERSERTHRTHRchain III1 - 1632 - 164
412SERSERTHRTHRchain JJJ1 - 1632 - 164
512SERSERTHRTHRchain KKK1 - 1632 - 164
612SERSERTHRTHRchain LLL1 - 1632 - 164

NCS ensembles :
ID
1
2

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Components

#1: Protein
Cationic trypsin / Beta-trypsin


Mass: 23324.287 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00760, trypsin
#2: Protein
Kunitz-type inihibitor


Mass: 17870.318 Da / Num. of mol.: 6 / Mutation: R64M
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bauhinia bauhinioides (plant) / Production host: Escherichia coli (E. coli) / References: UniProt: Q6VEQ7
#3: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1049 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN
Has protein modificationY

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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: 2.7 Å3/Da / Density % sol: 54.38 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 1.6M Ammonium Sulfate, pH 4.2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 14, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
Reflection twinOperator: k,h,-l / Fraction: 0.49
ReflectionResolution: 1.85→50 Å / Num. obs: 217047 / % possible obs: 97.4 % / Redundancy: 2.6 % / Rsym value: 0.097 / Net I/σ(I): 9.21
Reflection shellResolution: 1.85→1.88 Å / Num. unique obs: 10891 / Rsym value: 0.797

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Processing

Software
NameVersionClassification
REFMAC5.8refinement
PDB_EXTRACT3.25data extraction
HKL-3000data reduction
HKL-3000data scaling
REFMACphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.851→37.264 Å / Cross valid method: THROUGHOUT / σ(F): 164.17 / Phase error: 21.07 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2213 2146 0.99 %
Rwork0.1653 --
obs0.1676 216275 97.05 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 90.67 Å2 / Biso mean: 24.97 Å2 / Biso min: 5.04 Å2
Refinement stepCycle: final / Resolution: 1.851→37.264 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17316 0 110 1049 18475
Biso mean--38.7 25.3 -
Num. residues----2316
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A5897X-RAY DIFFRACTION11.435TORSIONAL
12B5897X-RAY DIFFRACTION11.435TORSIONAL
13C5897X-RAY DIFFRACTION11.435TORSIONAL
14D5897X-RAY DIFFRACTION11.435TORSIONAL
15E5897X-RAY DIFFRACTION11.435TORSIONAL
16F5897X-RAY DIFFRACTION11.435TORSIONAL
21G4706X-RAY DIFFRACTION11.435TORSIONAL
22H4706X-RAY DIFFRACTION11.435TORSIONAL
23I4706X-RAY DIFFRACTION11.435TORSIONAL
24J4706X-RAY DIFFRACTION11.435TORSIONAL
25K4706X-RAY DIFFRACTION11.435TORSIONAL
26L4706X-RAY DIFFRACTION11.435TORSIONAL
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)
10.0097-0.00370.00070.0023-0.00040.0099-0.05570.0209-0.089-0.02640.0369-0.0018-0.01210.036600.0807-0.02680.01870.06260.01460.087795.731979.969173.5674
20.03330.0161-0.03390.0267-0.01510.0378-0.0608-0.1186-0.0012-0.05320.01150.0195-0.0551-0.077700.0793-0.00980.030.05770.03490.07789.958987.045384.489
30.0028-0.00360.00260.004100.00270.00060.00730.025-0.0304-0.0015-0.0412-0.00340.0057-00.10480.00310.01910.07460.00870.0974116.4865100.64776.8149
4-0.00040.0025-0.00120.0008-0.00340.0022-0.0218-0.02940.02150.0214-0.006-0.03910.0015-0.002900.1070.0113-0.01240.0726-0.01250.1407120.4564109.472687.9995
50.0025-0.00020.00060.0010.0020.0013-0.02590.0011-0.00690.00840.01110.0050.02390.003900.1037-0.00160.0150.0613-0.00230.0895101.875397.040579.3738
60.0031-0.00110.00260.00090.00120.0051-0.0273-0.03780.02440.03250.01340.00130.0167-0.0145-00.16780.0265-0.02120.0393-0.01380.1225109.7508108.751990.1741
70.00850.0031-0.00650.0104-0.00230.0079-0.01690.00350.0345-0.05590.0055-0.0293-0.01660.04200.13-0.01370.01350.08470.00780.1234111.8345111.526177.5104
80.008-0.0009-0.00330.00340.00090.00570.0324-0.0013-0.03390.0142-0.02420.0459-0.0136-0.004400.1014-0.0144-0.0140.0881-0.02720.0854126.84462.239792.6091
90.0001-0.00020.0010.0007-0.0019-0.0006-0.01060.008-0.00480.0173-0.02680.0143-0.0185-0.029200.1555-0.02660.00020.1224-0.02750.0965121.791462.594298.1908
100.006-0.00920.0040.006-0.00240.00790.02250.02630.02160.0187-0.0165-0.02240.04650.025600.126-0.032-0.03310.14190.00450.1364134.426358.761994.0577
110.02840.0281-0.00860.01960.00810.0210.02990.0643-0.0564-0.0351-0.05630.0125-0.0090.054-00.09540.0119-0.02150.0699-0.03750.0619133.733261.093980.0668
120.0064-0.00820.0020.00590.00190.0069-0.02460.01290.0767-0.02420.0489-0.0020.0037-0.034-00.1194-0.0269-0.01890.1125-0.03090.1145112.057540.199973.477
130.02420.01420.02020.02660.0030.028-0.0955-0.1120.0062-0.05730.0663-0.00250.04130.0402-00.0875-0.015-0.02580.0889-0.03480.0839117.771933.223984.4273
140.00550.0003-0.00260.00080.00070.01030.0225-0.00710.03520.0469-0.0271-0.06290.03180.011400.1035-0.02720.01050.07420.02090.077482.524557.732994.4093
150.03030.01520.00570.0289-0.0240.03090.10260.05550.0704-0.0151-0.08960.00410.0177-0.07400.1065-0.0220.02330.05960.03210.076774.005259.485483.2198
160.0048-0.0035-0.00590.00120.00440.00730.0556-0.0164-0.02950.0343-0.02950.0672-0.0280.0101-00.0096-0.1347-0.1396-0.1563-0.2537-0.192723.04133.035391.0974
170.00080.0011-0.00020.00330.00020.0026-0.0080.0041-0.00540.0079-0.02080.00940.0047-0.021300.164-0.0511-0.00880.1607-0.04620.100717.79753.315396.4567
180.0049-0.01110.00030.01030.01280.00880.0001-0.00040.00440.0431-0.0130.0050.03050.0459-00.0246-0.1183-0.0536-0.0284-0.07550.054630.5394-0.493892.6329
190.02360.00660.00180.03040.02990.02450.04620.05240.01020.0179-0.0809-0.0527-0.03840.056100.0601-0.0074-0.02830.0318-0.0825-0.149130.19012.141178.5372
200.005-0.0006-0.00160.00580.00160.0073-0.0534-0.0106-0.06560.02340.00230.02060.03660.0275-00.0266-0.0546-0.04570.0486-0.0173-0.0337-10.109518.654475.3656
210.0163-0.00390.00930.0082-0.01330.0241-0.0793-0.04930.0338-0.06840.05240.0598-0.0260.029100.0614-0.08910.0857-0.08380.2455-0.3237-12.992722.57373.0159
220.00120.00040-0.0001-0.0010.0007-0.0354-0.02050.01080.0259-0.0035-0.0275-0.01580.0165-00.0716-0.0074-0.00330.12920.00230.06911.491920.221684.221
230.00060.00070.0001-0.00110.00090.0056-0.0359-0.0115-0.04240.0197-0.01720.0017-0.044-0.043200.05240.00240.03430.0396-0.0257-0.3205-13.208928.483691.1927
240.0122-0.0066-0.01630.00860.00660.00880.024-0.00870.03170.02640.03130.137-0.0108-0.0126-0-0.0296-0.0058-0.1480.04790.0352-0.2661-17.998427.596181.7243
250.0032-0.0041-0.00230.0005-0.00050.0040.0205-0.03710.06120.01450.01440.00750.0013-0.019900.05450.00350.01070.108-0.01360.1054132.505290.442390.1911
260.0052-0.00050.00420.00510.00880.00520.00660.03430.07440.0092-0.0376-0.00280.0220.005500.072-0.0072-0.00180.08190.00330.1265137.628590.100481.7674
270.0016-0.0032-0.00060.002-0.00170.004-0.00090.04370.0148-0.0303-0.0275-0.0236-0.0073-0.0053-00.08030.00570.00090.10810.00450.1064142.881688.600276.8417
280.00810.0052-0.0010.00330.0020.00960.0143-0.0190.0580.0478-0.0468-0.0335-0.0295-0.00800.107-0.0095-0.00370.1114-0.00530.1118144.225592.151189.2703
290.0073-0.01150.0020.01990.01060.0107-0.048-0.0115-0.0607-0.00020.03310.0765-0.0365-0.002100.09810.0124-0.0030.09070.00840.123292.913216.97381.7119
300.0026-0.001-0.001-0.000100.0052-0.0217-0.0333-0.0290.0354-0.0004-0.0093-0.03460.0067-00.11510.00730.0030.08760.00120.111598.20211.528990.4723
310.0053-0.00020.00390.00910.00510.0117-0.01630.0167-0.0369-0.05740.01060.0126-0.0069-0.0128-00.1179-0.0056-0.00760.0913-0.00880.132496.05068.496677.9442
320.00210.00020.00330.0014-0.00160.00340.0349-0.0104-0.01710.00040.0197-0.0029-0.00290.0171-00.0943-0.0044-0.00430.14160.00860.104377.100634.219891.2734
330.0030.0028-0.00220.00250.00030.0006-0.0122-0.0004-0.0214-0.0101-0.0136-0.01010.0168-0.001300.1098-0.0183-0.00910.1502-0.03540.225367.204219.294979.0762
340.00430.0031-0.00560.0092-0.00360.00830.02260.0335-0.08830.0098-0.03410.013-0.0392-0.008600.0692-0.0190.00330.0773-0.01280.089568.54933.094380.5272
350.00730.00810.0010.0057-0.00440.01420.0122-0.0327-0.03560.0447-0.03660.020.04090.00700.1065-0.02390.00270.09560.0080.104763.482928.001288.9075
360.00420.0032-0.00230.00170.00080.0020.0187-0.02640.01060.00640.02920.01880.0101-0.009600.0654-0.00620.00980.06730.00070.044526.762426.619690.439
370.0030.00020.00160.0029-0.00060.0006-0.00850.00520.0345-0.0015-0.01720.0108-0.01340.0008-00.14470.00470.03980.12820.0880.214837.161741.768579.2018
380.00820.00420.00110.0060.0034-00.02720.04610.0680.0194-0.01160.0197-0.0116-0.043300.069-0.0149-0.02250.08020.00320.038931.127226.336382.1182
390.002-0.0023-0.00050.0009-0.00150.002-0.01350.03860.0173-0.0192-0.0141-0.02840.02050.012300.085-0.0080.04030.07390.00540.152443.033830.614876.6532
400.00810.0083-0.00080.01060.00560.01190.0004-0.02820.07180.0457-0.0356-0.0425-0.0501-0.0209-00.0686-0.0549-0.00450.06270.01450.082840.530332.748788.6913
410.00210.0002-0.00180.00210.00010.00270.02790.00120.0094-0.01470.0135-0.01480.0183-0.006300.0763-0.01160.00170.084-0.00670.06668.892235.965475.1343
420.00180.0011-0.00110.0051-0.00160.0003-0.0295-0.00550.01180.001-0.009-0.0384-0.0160.0105-00.1147-0.0278-0.1170.0561-0.12610.17816.913852.437387.0523
430.0031-0.0011-0.00110.005-0.00170.00240.00170.00890.0345-0.01210.0238-0.08780.0365-0.0336-00.06540.0011-0.00270.0312-0.00440.06246.150839.300480.6703
440.0002-0.00010.00370.00060.00090.0043-0.0407-0.04650.02060.02450.01830.002-0.02890.013500.1061-0.0081-0.02720.0303-0.00780.11886.743148.989689.5907
450.00490.0005-0.00070.00780.00250.0012-0.0507-0.01790.0259-0.02010.00130.0179-0.0038-0.02-00.0998-0.0105-0.00170.05240.00120.074-0.007848.124479.2245
460.00160.0033-0.0020.00250.0003-0.0007-0.021-0.00120.0257-0.0078-0.0226-0.026-0.04060.074700.137-0.03890.01350.0287-0.01250.185313.465552.266378.5306
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 16 through 90 )A16 - 90
2X-RAY DIFFRACTION2chain 'A' and (resid 91 through 245 )A91 - 245
3X-RAY DIFFRACTION3chain 'G' and (resid 1 through 34 )G1 - 34
4X-RAY DIFFRACTION4chain 'G' and (resid 35 through 60 )G35 - 60
5X-RAY DIFFRACTION5chain 'G' and (resid 61 through 74 )G61 - 74
6X-RAY DIFFRACTION6chain 'G' and (resid 75 through 111 )G75 - 111
7X-RAY DIFFRACTION7chain 'G' and (resid 112 through 163 )G112 - 163
8X-RAY DIFFRACTION8chain 'B' and (resid 16 through 67 )B16 - 67
9X-RAY DIFFRACTION9chain 'B' and (resid 69 through 90 )B69 - 90
10X-RAY DIFFRACTION10chain 'B' and (resid 91 through 123 )B91 - 123
11X-RAY DIFFRACTION11chain 'B' and (resid 124 through 245 )B124 - 245
12X-RAY DIFFRACTION12chain 'C' and (resid 16 through 90 )C16 - 90
13X-RAY DIFFRACTION13chain 'C' and (resid 91 through 245 )C91 - 245
14X-RAY DIFFRACTION14chain 'D' and (resid 16 through 90 )D16 - 90
15X-RAY DIFFRACTION15chain 'D' and (resid 91 through 245 )D91 - 245
16X-RAY DIFFRACTION16chain 'E' and (resid 16 through 67 )E16 - 67
17X-RAY DIFFRACTION17chain 'E' and (resid 69 through 90 )E69 - 90
18X-RAY DIFFRACTION18chain 'E' and (resid 91 through 123 )E91 - 123
19X-RAY DIFFRACTION19chain 'E' and (resid 124 through 245 )E124 - 245
20X-RAY DIFFRACTION20chain 'F' and (resid 16 through 54 )F16 - 54
21X-RAY DIFFRACTION21chain 'F' and (resid 55 through 140 )F55 - 140
22X-RAY DIFFRACTION22chain 'F' and (resid 141 through 155 )F141 - 155
23X-RAY DIFFRACTION23chain 'F' and (resid 156 through 196 )F156 - 196
24X-RAY DIFFRACTION24chain 'F' and (resid 197 through 245 )F197 - 245
25X-RAY DIFFRACTION25chain 'H' and (resid 1 through 34 )H1 - 34
26X-RAY DIFFRACTION26chain 'H' and (resid 35 through 74 )H35 - 74
27X-RAY DIFFRACTION27chain 'H' and (resid 75 through 111 )H75 - 111
28X-RAY DIFFRACTION28chain 'H' and (resid 112 through 163 )H112 - 163
29X-RAY DIFFRACTION29chain 'I' and (resid 1 through 74 )I1 - 74
30X-RAY DIFFRACTION30chain 'I' and (resid 75 through 111 )I75 - 111
31X-RAY DIFFRACTION31chain 'I' and (resid 112 through 163 )I112 - 163
32X-RAY DIFFRACTION32chain 'J' and (resid 1 through 23 )J1 - 23
33X-RAY DIFFRACTION33chain 'J' and (resid 24 through 48 )J24 - 48
34X-RAY DIFFRACTION34chain 'J' and (resid 49 through 111 )J49 - 111
35X-RAY DIFFRACTION35chain 'J' and (resid 112 through 163 )J112 - 163
36X-RAY DIFFRACTION36chain 'K' and (resid 1 through 23 )K1 - 23
37X-RAY DIFFRACTION37chain 'K' and (resid 24 through 48 )K24 - 48
38X-RAY DIFFRACTION38chain 'K' and (resid 49 through 86 )K49 - 86
39X-RAY DIFFRACTION39chain 'K' and (resid 87 through 111 )K87 - 111
40X-RAY DIFFRACTION40chain 'K' and (resid 112 through 163 )K112 - 163
41X-RAY DIFFRACTION41chain 'L' and (resid 1 through 23 )L1 - 23
42X-RAY DIFFRACTION42chain 'L' and (resid 24 through 48 )L24 - 48
43X-RAY DIFFRACTION43chain 'L' and (resid 49 through 74 )L49 - 74
44X-RAY DIFFRACTION44chain 'L' and (resid 75 through 103 )L75 - 103
45X-RAY DIFFRACTION45chain 'L' and (resid 104 through 135 )L104 - 135
46X-RAY DIFFRACTION46chain 'L' and (resid 136 through 163 )L136 - 163

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