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- PDB-6di8: Crystal structure of bovine alpha-chymotrypsin in space group P65 -

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Basic information

Entry
Database: PDB / ID: 6di8
TitleCrystal structure of bovine alpha-chymotrypsin in space group P65
Components
  • Chymotrypsin A chain A
  • Chymotrypsin A chain B
  • Chymotrypsin A chain C
KeywordsHYDROLASE / Trypsin-like serine protease / endopeptidase
Function / homology
Function and homology information


chymotrypsin / serpin family protein binding / serine protease inhibitor complex / digestion / serine-type endopeptidase activity / proteolysis / extracellular region
Similarity search - Function
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 ...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
Biological speciesBos taurus (domestic cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.859 Å
AuthorsMarshall, A.C. / Keiller, B.G. / Bruning, J.B.
CitationJournal: Crystals / Year: 2018
Title: Crystal Structure of Bovine Alpha-Chymotrypsin in Space Group P65
Authors: Marshall, A.C. / Keiller, B.G. / Pederick, J.L. / Abell, A.D. / Bruning, J.B.
History
DepositionMay 23, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 23, 2019Provider: repository / Type: Initial release
Revision 1.1Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Chymotrypsin A chain A
B: Chymotrypsin A chain B
C: Chymotrypsin A chain C
D: Chymotrypsin A chain A
E: Chymotrypsin A chain B
F: Chymotrypsin A chain C
G: Chymotrypsin A chain A
H: Chymotrypsin A chain B
I: Chymotrypsin A chain C
J: Chymotrypsin A chain A
K: Chymotrypsin A chain B
L: Chymotrypsin A chain C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,29925
Polymers101,05012
Non-polymers1,24913
Water19,8171100
1
A: Chymotrypsin A chain A
B: Chymotrypsin A chain B
C: Chymotrypsin A chain C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,7438
Polymers25,2633
Non-polymers4805
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7660 Å2
ΔGint-97 kcal/mol
Surface area10210 Å2
MethodPISA
2
D: Chymotrypsin A chain A
E: Chymotrypsin A chain B
F: Chymotrypsin A chain C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,4555
Polymers25,2633
Non-polymers1922
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7390 Å2
ΔGint-81 kcal/mol
Surface area10380 Å2
MethodPISA
3
G: Chymotrypsin A chain A
H: Chymotrypsin A chain B
I: Chymotrypsin A chain C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,4555
Polymers25,2633
Non-polymers1922
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7700 Å2
ΔGint-87 kcal/mol
Surface area10050 Å2
MethodPISA
4
J: Chymotrypsin A chain A
K: Chymotrypsin A chain B
L: Chymotrypsin A chain C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,6477
Polymers25,2633
Non-polymers3844
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7700 Å2
ΔGint-101 kcal/mol
Surface area10570 Å2
MethodPISA
Unit cell
Length a, b, c (Å)126.810, 126.810, 122.030
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number170
Space group name H-MP65
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A
21(chain D and (resid 1 through 10 or (resid 11...
31(chain G and (resid 1 through 10 or (resid 11...
41(chain J and (resid 1 through 10 or (resid 11...
12(chain B and (resid 16 through 17 or resid 19...
22(chain E and (resid 16 through 17 or resid 19...
32(chain H and (resid 16 through 17 or resid 19...
42(chain K and (resid 16 through 17 or resid 19...
13(chain C and (resid 149 through 152 or resid 154...
23(chain F and (resid 149 through 152 or resid 154...
33(chain I and (resid 149 through 152 or resid 154...
43(chain L and (resid 149 through 152 or resid 154...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111chain AA1 - 13
211(chain D and (resid 1 through 10 or (resid 11...D1 - 10
221(chain D and (resid 1 through 10 or (resid 11...D11
231(chain D and (resid 1 through 10 or (resid 11...D1 - 13
241(chain D and (resid 1 through 10 or (resid 11...D1 - 13
251(chain D and (resid 1 through 10 or (resid 11...D1 - 13
261(chain D and (resid 1 through 10 or (resid 11...D1 - 13
311(chain G and (resid 1 through 10 or (resid 11...G1 - 10
321(chain G and (resid 1 through 10 or (resid 11...G11
331(chain G and (resid 1 through 10 or (resid 11...G1 - 13
341(chain G and (resid 1 through 10 or (resid 11...G1 - 13
351(chain G and (resid 1 through 10 or (resid 11...G1 - 13
411(chain J and (resid 1 through 10 or (resid 11...J1 - 10
421(chain J and (resid 1 through 10 or (resid 11...J11
431(chain J and (resid 1 through 10 or (resid 11...J1 - 13
112(chain B and (resid 16 through 17 or resid 19...B16 - 17
122(chain B and (resid 16 through 17 or resid 19...B19 - 48
132(chain B and (resid 16 through 17 or resid 19...B50 - 62
142(chain B and (resid 16 through 17 or resid 19...B64
152(chain B and (resid 16 through 17 or resid 19...B0
162(chain B and (resid 16 through 17 or resid 19...B72 - 75
172(chain B and (resid 16 through 17 or resid 19...B79 - 89
182(chain B and (resid 16 through 17 or resid 19...B0
192(chain B and (resid 16 through 17 or resid 19...B16 - 146
1102(chain B and (resid 16 through 17 or resid 19...B16 - 146
1112(chain B and (resid 16 through 17 or resid 19...B16 - 146
212(chain E and (resid 16 through 17 or resid 19...E16 - 17
222(chain E and (resid 16 through 17 or resid 19...E19 - 35
232(chain E and (resid 16 through 17 or resid 19...E36
242(chain E and (resid 16 through 17 or resid 19...E16 - 146
252(chain E and (resid 16 through 17 or resid 19...E16 - 146
262(chain E and (resid 16 through 17 or resid 19...E16 - 146
272(chain E and (resid 16 through 17 or resid 19...E16 - 146
312(chain H and (resid 16 through 17 or resid 19...H16 - 17
322(chain H and (resid 16 through 17 or resid 19...H19 - 48
332(chain H and (resid 16 through 17 or resid 19...H50 - 62
342(chain H and (resid 16 through 17 or resid 19...H64
352(chain H and (resid 16 through 17 or resid 19...H77 - 8
362(chain H and (resid 16 through 17 or resid 19...H77 - 90
372(chain H and (resid 16 through 17 or resid 19...H16 - 146
382(chain H and (resid 16 through 17 or resid 19...H16 - 146
392(chain H and (resid 16 through 17 or resid 19...H16 - 146
3102(chain H and (resid 16 through 17 or resid 19...H16 - 146
3112(chain H and (resid 16 through 17 or resid 19...H16 - 146
3122(chain H and (resid 16 through 17 or resid 19...H16 - 146
3132(chain H and (resid 16 through 17 or resid 19...H16 - 146
412(chain K and (resid 16 through 17 or resid 19...K16 - 17
422(chain K and (resid 16 through 17 or resid 19...K19 - 35
432(chain K and (resid 16 through 17 or resid 19...K36
442(chain K and (resid 16 through 17 or resid 19...K16 - 146
452(chain K and (resid 16 through 17 or resid 19...K16 - 146
462(chain K and (resid 16 through 17 or resid 19...K16 - 146
113(chain C and (resid 149 through 152 or resid 154...C149 - 152
123(chain C and (resid 149 through 152 or resid 154...C154 - 166
133(chain C and (resid 149 through 152 or resid 154...C168 - 174
143(chain C and (resid 149 through 152 or resid 154...C149 - 245
153(chain C and (resid 149 through 152 or resid 154...C149 - 245
163(chain C and (resid 149 through 152 or resid 154...C149 - 245
173(chain C and (resid 149 through 152 or resid 154...C149 - 245
183(chain C and (resid 149 through 152 or resid 154...C149 - 245
193(chain C and (resid 149 through 152 or resid 154...C149 - 245
1103(chain C and (resid 149 through 152 or resid 154...C149 - 245
213(chain F and (resid 149 through 152 or resid 154...F149 - 152
223(chain F and (resid 149 through 152 or resid 154...F154 - 166
233(chain F and (resid 149 through 152 or resid 154...F168 - 174
243(chain F and (resid 149 through 152 or resid 154...F175
253(chain F and (resid 149 through 152 or resid 154...F149 - 245
263(chain F and (resid 149 through 152 or resid 154...F149 - 245
273(chain F and (resid 149 through 152 or resid 154...F149 - 245
283(chain F and (resid 149 through 152 or resid 154...F149 - 245
293(chain F and (resid 149 through 152 or resid 154...F149 - 245
2103(chain F and (resid 149 through 152 or resid 154...F149 - 245
313(chain I and (resid 149 through 152 or resid 154...I149 - 152
323(chain I and (resid 149 through 152 or resid 154...I154 - 166
333(chain I and (resid 149 through 152 or resid 154...I168 - 174
343(chain I and (resid 149 through 152 or resid 154...I175
353(chain I and (resid 149 through 152 or resid 154...I149 - 245
363(chain I and (resid 149 through 152 or resid 154...I149 - 245
373(chain I and (resid 149 through 152 or resid 154...I149 - 245
383(chain I and (resid 149 through 152 or resid 154...I149 - 245
393(chain I and (resid 149 through 152 or resid 154...I149 - 245
3103(chain I and (resid 149 through 152 or resid 154...I149 - 245
413(chain L and (resid 149 through 152 or resid 154...L149 - 152
423(chain L and (resid 149 through 152 or resid 154...L154 - 166
433(chain L and (resid 149 through 152 or resid 154...L168 - 191
443(chain L and (resid 149 through 152 or resid 154...L193 - 245

NCS ensembles :
ID
1
2
3

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Components

#1: Protein/peptide
Chymotrypsin A chain A


Mass: 1253.511 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / Organ: Pancreas / References: UniProt: P00766, chymotrypsin
#2: Protein
Chymotrypsin A chain B


Mass: 13934.556 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / Organ: Pancreas / References: UniProt: P00766, chymotrypsin
#3: Protein
Chymotrypsin A chain C


Mass: 10074.495 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / Organ: Pancreas / References: UniProt: P00766, chymotrypsin
#4: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1100 / Source method: isolated from a natural source / Formula: H2O
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: 2.76 Å3/Da / Density % sol: 55.38 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop
Details: Protein (lyophilized powder, Worthington, code: CDTLCK) was dissolved in 0.1 M HEPES (pH 7.0) to a final concentration of 20mg/mL. Crystallisation condition was 2 M ammonium sulphate, with ...Details: Protein (lyophilized powder, Worthington, code: CDTLCK) was dissolved in 0.1 M HEPES (pH 7.0) to a final concentration of 20mg/mL. Crystallisation condition was 2 M ammonium sulphate, with equal volume (1 uL) of protein and reservoir solution in the drop

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Feb 18, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.86→29.55 Å / Num. obs: 93385 / % possible obs: 100 % / Redundancy: 9.3 % / Biso Wilson estimate: 25.83 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.119 / Rpim(I) all: 0.041 / Rrim(I) all: 0.126 / Net I/σ(I): 12.2 / Num. measured all: 868057 / Scaling rejects: 1475
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
1.86-1.896.81.9243130846060.3830.7792.083199.7
10.18-29.559.50.04255235790.9990.0140.04529.396.3

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation3.67 Å29.55 Å
Translation3.67 Å29.55 Å

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Processing

Software
NameVersionClassificationNB
PHENIX(dev_3084)refinement
MOSFLMdata reduction
Aimless0.5.17data scaling
PHASER2.8.2phasing
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4Q2K

4q2k


Resolution: 1.859→28.132 Å / SU ML: 0.26 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 25.46 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2252 4889 5.25 %
Rwork0.1885 88296 -
obs0.1904 93185 99.81 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 119.53 Å2 / Biso mean: 34.8988 Å2 / Biso min: 5.08 Å2
Refinement stepCycle: final / Resolution: 1.859→28.132 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7049 0 65 1100 8214
Biso mean--82.63 44.01 -
Num. residues----964
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A209X-RAY DIFFRACTION5.355TORSIONAL
12D209X-RAY DIFFRACTION5.355TORSIONAL
13G209X-RAY DIFFRACTION5.355TORSIONAL
14J209X-RAY DIFFRACTION5.355TORSIONAL
21B2082X-RAY DIFFRACTION5.355TORSIONAL
22E2082X-RAY DIFFRACTION5.355TORSIONAL
23H2082X-RAY DIFFRACTION5.355TORSIONAL
24K2082X-RAY DIFFRACTION5.355TORSIONAL
31C1659X-RAY DIFFRACTION5.355TORSIONAL
32F1659X-RAY DIFFRACTION5.355TORSIONAL
33I1659X-RAY DIFFRACTION5.355TORSIONAL
34L1659X-RAY DIFFRACTION5.355TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.859-1.88010.35411620.33662900306299
1.8801-1.90230.33871390.32782951309099
1.9023-1.92550.33421670.331129363103100
1.9255-1.94980.36241700.310129563126100
1.9498-1.97550.36331740.288229163090100
1.9755-2.00250.32821780.27729183096100
2.0025-2.03110.32761710.263129003071100
2.0311-2.06140.31161770.247329333110100
2.0614-2.09360.28651600.251529593119100
2.0936-2.1280.28271340.24329633097100
2.128-2.16460.25161180.239530013119100
2.1646-2.2040.23421720.23129293101100
2.204-2.24640.26371860.227229063092100
2.2464-2.29220.2621600.217529503110100
2.2922-2.3420.22631950.201329353130100
2.342-2.39650.2641590.201229383097100
2.3965-2.45640.27331510.200129273078100
2.4564-2.52270.23091640.197129533117100
2.5227-2.59690.26391740.183229353109100
2.5969-2.68070.21371430.184229403083100
2.6807-2.77640.25831790.187629513130100
2.7764-2.88750.23481460.196429863132100
2.8875-3.01870.23511760.196829163092100
3.0187-3.17770.21681430.17729753118100
3.1777-3.37650.19211710.170129393110100
3.3765-3.63670.18671740.14729473121100
3.6367-4.00170.1761490.134429893138100
4.0017-4.57860.14941600.12229573117100
4.5786-5.76040.16831590.144929843143100
5.7604-28.1350.2081780.18672906308497
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)
12.0793-0.73820.70093.9764-3.44787.27150.107-0.27480.31770.48070.1968-0.38560.18310.8093-0.21520.32440.0809-0.03910.2483-0.09390.2056-57.9569-3.56116.9562
23.5427-1.49550.35423.84960.821.8956-0.0131-0.1732-0.14770.01580.0772-0.16050.24990.0582-0.05210.22040.0364-0.00430.14120.01780.1469-53.2852-15.3899-0.2665
33.86451.2427-0.57841.8490.75974.12650.0930.38320.0375-0.4946-0.0443-0.0825-0.003-0.0751-0.04350.32470.0656-0.00060.17050.00760.1542-53.4071-17.2526-11.98
48.93998.9901-3.8692.0119-1.28545.71490.3551-0.4949-1.53760.5466-0.0732-0.83130.57-0.7144-0.29770.40830.0047-0.1160.41960.05840.4128-62.3928-19.83034.071
56.07521.17730.62321.905-0.48121.87160.01250.6192-0.3793-0.6881-0.1185-0.68960.22220.33020.10540.47630.13280.18240.27020.01460.3855-45.9927-14.6202-15.4248
61.5016-0.3088-0.10142.8089-0.61561.7904-0.02140.12810.0433-0.1346-0.0215-0.4009-0.07310.12280.03240.22910.03090.01580.1214-0.01750.1966-51.8851-8.4341-3.1528
71.9985-8.15558.81988.6113-3.75566.762-0.0951-1.7837-0.5823-0.04010.8531.1798-0.5613-0.5934-0.69690.41370.1659-0.10780.32960.02750.4418-48.9871-23.18749.264
83.25860.4619-0.08015.943-2.05962.7216-0.1678-0.65230.44850.1036-0.0928-0.5589-0.09150.32170.2250.24650.0617-0.08910.1911-0.08840.2837-46.0684-7.26055.8171
94.4154-0.8368-1.82362.3589-0.5683.0083-0.0513-0.20950.51960.0492-0.1967-1.5338-0.05911.31760.27010.30980.02210.01910.4550.10730.9127-31.4035-4.5871-4.0381
102.73690.37691.5934.8378-0.4444.4343-0.0712-0.06960.1945-0.03870.0279-0.47260.00620.18590.04150.1840.03330.02520.1629-0.02230.2403-45.8003-7.284-0.5712
111.9738-0.92071.24814.1873-2.43214.01930.07320.12050.10490.0061-0.1992-0.94580.23540.52040.1430.21740.06150.00660.2204-0.01550.4361-37.7799-8.9228-1.4026
125.47910.40812.32028.45510.49656.2784-0.28090.3042-0.2086-1.15490.2733-0.57460.4506-0.30.00540.59480.02240.06780.24140.0230.2268-51.5501-4.5947-20.2999
131.869-0.9453-2.06860.64390.22976.4788-0.1285-0.029-0.39630.1456-0.12410.2954-0.0359-0.27780.30670.26050.013-0.0390.1525-0.0040.4728-69.16955.35647.9602
141.7392-0.19440.52721.8539-1.34952.3839-0.10680.00970.02210.02150.1061-0.1723-0.3304-0.01010.00770.28170.0199-0.00290.1155-0.04050.281-73.90917.6485-4.5107
159.77767.19433.51739.4323-0.12687.37050.151-0.68780.61961.1813-0.54470.2639-1.28010.11820.40980.5946-0.0403-0.02910.3004-0.02660.4291-64.435521.50373.9774
167.2661.45471.12182.50470.28212.9608-0.05980.21290.0529-0.62970.05660.3345-0.3539-0.20770.00850.39710.0575-0.05760.1377-0.03530.2565-80.898216.26-15.2859
171.193-0.05480.25222.9478-0.0361.583-0.01870.0208-0.28580.00750.1065-0.04830.0391-0.0435-0.09020.22320.0267-0.01350.1163-0.0230.3532-74.62359.559-3.9156
181.99841.9975-8.30899.9095.55282.00710.3345-0.30570.73010.34490.5748-1.06270.42590.0806-0.93090.5920.13060.00650.29860.02440.4296-78.275824.71669.3868
192.1167-0.3460.04083.0585-0.33351.9729-0.0146-0.1785-0.2560.4087-0.01610.1950.1854-0.10860.01280.26820.06370.08960.1590.03750.3794-80.79678.55035.7363
202.9938-0.21133.4269.41490.29866.15480.2977-0.3204-1.410.4467-0.29181.5830.0692-0.98150.00190.31890.00510.03950.4015-0.02231.106-98.02645.3018-2.1313
211.77950.1819-0.59623.4224-0.13843.8743-0.01-0.0416-0.53910.1391-0.02790.4045-0.0364-0.30180.03060.2150.04150.00180.15860.03430.4523-84.49898.077-1.1879
221.11830.0968-0.96331.8562-0.30123.52490.03170.1937-0.3319-0.1231-0.06520.3586-0.0446-0.33460.04840.22440.012-0.05530.1464-0.0350.4076-82.88528.1677-7.7496
236.61114.6759-0.3758.85912.9393.2783-0.18760.5630.6074-0.27330.21380.64350.2048-0.52730.02560.2128-0.0519-0.01190.22580.07480.2357-69.585-3.258513.2664
247.01234.2888-0.75414.3816-0.33560.0649-0.4520.86450.1419-0.41830.41580.3165-0.17490.0204-0.01420.2553-0.0551-0.04090.210.06260.1867-73.7038-10.556612.7156
254.32411.0014-1.02586.9759-3.87995.11140.00050.1287-0.66890.01210.00610.41880.6097-0.2099-0.0240.3643-0.0643-0.04020.2375-0.03220.3337-73.1481-23.30224.9804
265.82371.3458-0.15274.7362-0.5833.70750.1747-0.2865-0.06170.2137-0.06260.20040.195-0.2456-0.11030.3107-0.0534-0.00050.15680.01620.1018-73.639-14.64326.7646
273.9379-1.22580.31822.15780.09673.82360.1725-0.4939-0.02790.6062-0.04120.1511-0.16970.1233-0.09640.3467-0.06920.01110.1916-0.0040.144-73.5189-16.883331.7019
289.2216-8.9534-5.09472.01311.81396.39190.22070.6178-1.3724-0.9665-0.29951.06770.23260.33390.00330.4040.0015-0.10920.3991-0.06370.4019-64.3776-19.833115.6177
292.0584-3.2108-4.55373.53461.61819.1959-0.0528-0.2833-0.59070.5394-0.04590.37580.20890.30250.02070.4288-0.0928-0.00710.2950.00480.1885-70.3274-17.999934.8941
305.52610.0652-0.90112.36370.00852.63560.0793-0.7403-0.11010.853-0.15810.61170.3114-0.25210.08780.4771-0.11960.19490.2798-0.0430.3344-80.3349-12.955434.928
312.0997-0.4875-0.18013.62170.31751.5887-0.0032-0.23680.25310.09970.00120.3224-0.2859-0.05380.02020.3388-0.0473-0.00410.1758-0.02360.224-73.2156-0.868325.0324
325.63251.10140.34636.4340.94730.5812-0.0903-0.0686-0.5432-0.54220.17810.388-0.0012-0.2534-0.08040.2459-0.0536-0.06120.19460.05450.213-80.6573-13.286814.4779
334.00353.39850.31814.73870.76041.98020.03650.24990.0591-0.23820.01690.0432-0.0136-0.1557-0.0510.2298-0.0588-0.07490.22270.05840.1819-79.8524-12.044512.9936
345.43230.8373-4.39935.6420.31076.89830.23010.69221.203-0.20490.15881.342-0.0931-1.267-0.40670.3005-0.0461-0.01080.5803-0.06361.0622-98.0632-4.764322.0193
354.692.45541.78454.6774-3.32317.8008-0.2066-0.27590.20440.289-0.29281.2874-0.2439-1.17110.5050.2694-0.01340.08120.2865-0.10260.6605-91.4624-4.394726.2523
363.3444-1.04261.48374.6729-0.12554.756-0.01570.00590.1970.11080.00630.49450.0535-0.16140.00030.1813-0.02910.03910.15910.01580.2311-80.9648-7.09120.3064
372.1555-0.45951.48357.00410.16594.79540.067-0.01820.48710.4396-0.53830.791-0.2428-0.10870.43850.3219-0.0827-0.14450.3062-0.0130.7078-92.6886-14.222414.1461
383.89670.77132.25074.36761.31634.4142-0.0704-0.37540.38320.8756-0.24320.50810.3041-0.27550.34970.403-0.06330.14480.191-0.0440.2936-80.1513-4.616934.0237
391.49730.6569-1.97570.88930.26324.9204-0.01430.0773-0.3889-0.39270.0954-0.0610.25590.1793-0.05340.28-0.0048-0.01180.1643-0.05690.4524-57.61865.358611.7021
402.49280.074-0.4172.85160.86281.8429-0.05810.2162-0.3085-0.39590.09250.214-0.13480.0284-0.0650.2545-0.0439-0.03120.1505-0.01780.3288-52.970712.04312.7086
416.16011.55821.3857.7153.4085.6172-0.27-0.00770.9918-0.63140.1140.408-0.91050.19740.16770.3089-0.0461-0.0010.19230.03470.3531-52.936625.229325.0944
427.17451.8247-0.09122.84191.07523.6274-0.390.3778-0.2698-0.16840.32910.0702-0.2224-0.0795-0.01040.2959-0.0069-0.05140.11520.01710.2754-52.835316.26726.706
433.3321-0.24620.86780.3410.56872.53970.0603-0.2145-0.04780.3096-0.00220.3095-0.1871-0.0808-0.03840.3353-0.01020.02140.14180.04040.3-53.381418.234831.6083
442.0004-8.415-1.15559.29432.85152.0210.3280.52140.7071-0.7696-0.51170.1198-1.9182-0.3310.1360.5169-0.0013-0.08020.33910.040.4129-62.060921.171515.5098
452.0474-2.36786.68015.5717-0.03026.0702-0.0753-0.02980.11210.42450.10770.1477-0.5612-0.1129-0.07170.3960.00850.08610.27910.09590.3226-56.222120.094534.7791
462.01661.5119-2.01212.73122.16534.7842-0.1413-0.4878-0.00360.7826-0.2245-0.9602-0.35860.51120.24050.3778-0.0422-0.18240.24370.07270.4815-37.750213.270335.2589
471.99882.10281.74224.26310.51253.9305-0.1612-0.37530.21540.4866-0.10270.5553-0.3264-0.40040.22780.33420.02360.04480.17150.02860.3683-58.926516.297334.3325
480.63730.3826-0.35553.758-0.41351.70140.0199-0.1513-0.58240.06940.1363-0.09750.21080.0246-0.15120.2807-0.0337-0.04690.12450.02350.4647-53.68522.46725.1724
493.93640.62340.76594.2824-0.72212.3555-0.03370.14690.0813-0.4891-0.001-0.2298-0.16140.25150.04020.2851-0.06260.02880.1725-0.060.2842-45.876614.609214.4912
503.4771.8151-0.76335.3341-0.76023.7266-0.190.52150.1918-0.23220.3345-0.4684-0.4549-0.0405-0.12130.3515-0.07020.0030.178-0.03110.3082-51.004319.756410.9435
511.94942.12541.67412.88751.98272.69-0.08070.4539-1.0336-0.31410.3423-1.45330.04030.9962-0.16660.313-0.00460.05720.3918-0.02490.8678-32.17914.430620.2251
522.1802-0.11020.00242.89571.03333.5090.01440.0117-0.5293-0.1598-0.0519-0.33780.01170.21350.01860.2253-0.0370.01360.1504-0.03330.4562-42.34958.08820.9668
531.1464-0.1362-0.77931.54170.12422.83950.0879-0.1693-0.28850.1111-0.0172-0.2445-0.07280.2523-0.06530.2304-0.0177-0.04710.13880.02990.3792-43.92058.167827.4651
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 13 )A1 - 13
2X-RAY DIFFRACTION2chain 'B' and (resid 16 through 48 )B16 - 48
3X-RAY DIFFRACTION3chain 'B' and (resid 49 through 68 )B49 - 68
4X-RAY DIFFRACTION4chain 'B' and (resid 69 through 80 )B69 - 80
5X-RAY DIFFRACTION5chain 'B' and (resid 81 through 103 )B81 - 103
6X-RAY DIFFRACTION6chain 'B' and (resid 104 through 146 )B104 - 146
7X-RAY DIFFRACTION7chain 'C' and (resid 149 through 153 )C149 - 153
8X-RAY DIFFRACTION8chain 'C' and (resid 154 through 164 )C154 - 164
9X-RAY DIFFRACTION9chain 'C' and (resid 165 through 184 )C165 - 184
10X-RAY DIFFRACTION10chain 'C' and (resid 185 through 215 )C185 - 215
11X-RAY DIFFRACTION11chain 'C' and (resid 216 through 234 )C216 - 234
12X-RAY DIFFRACTION12chain 'C' and (resid 235 through 245 )C235 - 245
13X-RAY DIFFRACTION13chain 'D' and (resid 1 through 13 )D1 - 13
14X-RAY DIFFRACTION14chain 'E' and (resid 16 through 68 )E16 - 68
15X-RAY DIFFRACTION15chain 'E' and (resid 69 through 80 )E69 - 80
16X-RAY DIFFRACTION16chain 'E' and (resid 81 through 103 )E81 - 103
17X-RAY DIFFRACTION17chain 'E' and (resid 104 through 146 )E104 - 146
18X-RAY DIFFRACTION18chain 'F' and (resid 149 through 153 )F149 - 153
19X-RAY DIFFRACTION19chain 'F' and (resid 154 through 164 )F154 - 164
20X-RAY DIFFRACTION20chain 'F' and (resid 165 through 175 )F165 - 175
21X-RAY DIFFRACTION21chain 'F' and (resid 176 through 205 )F176 - 205
22X-RAY DIFFRACTION22chain 'F' and (resid 206 through 245 )F206 - 245
23X-RAY DIFFRACTION23chain 'G' and (resid 1 through 13 )G1 - 13
24X-RAY DIFFRACTION24chain 'H' and (resid 16 through 29 )H16 - 29
25X-RAY DIFFRACTION25chain 'H' and (resid 30 through 39 )H30 - 39
26X-RAY DIFFRACTION26chain 'H' and (resid 40 through 48 )H40 - 48
27X-RAY DIFFRACTION27chain 'H' and (resid 49 through 68 )H49 - 68
28X-RAY DIFFRACTION28chain 'H' and (resid 69 through 80 )H69 - 80
29X-RAY DIFFRACTION29chain 'H' and (resid 81 through 90 )H81 - 90
30X-RAY DIFFRACTION30chain 'H' and (resid 91 through 113 )H91 - 113
31X-RAY DIFFRACTION31chain 'H' and (resid 114 through 133 )H114 - 133
32X-RAY DIFFRACTION32chain 'H' and (resid 134 through 146 )H134 - 146
33X-RAY DIFFRACTION33chain 'I' and (resid 149 through 164 )I149 - 164
34X-RAY DIFFRACTION34chain 'I' and (resid 165 through 175 )I165 - 175
35X-RAY DIFFRACTION35chain 'I' and (resid 176 through 184 )I176 - 184
36X-RAY DIFFRACTION36chain 'I' and (resid 185 through 215 )I185 - 215
37X-RAY DIFFRACTION37chain 'I' and (resid 216 through 224 )I216 - 224
38X-RAY DIFFRACTION38chain 'I' and (resid 225 through 245 )I225 - 245
39X-RAY DIFFRACTION39chain 'J' and (resid 1 through 13 )J1 - 13
40X-RAY DIFFRACTION40chain 'K' and (resid 16 through 29 )K16 - 29
41X-RAY DIFFRACTION41chain 'K' and (resid 30 through 39 )K30 - 39
42X-RAY DIFFRACTION42chain 'K' and (resid 40 through 48 )K40 - 48
43X-RAY DIFFRACTION43chain 'K' and (resid 49 through 68 )K49 - 68
44X-RAY DIFFRACTION44chain 'K' and (resid 69 through 80 )K69 - 80
45X-RAY DIFFRACTION45chain 'K' and (resid 81 through 90 )K81 - 90
46X-RAY DIFFRACTION46chain 'K' and (resid 91 through 103 )K91 - 103
47X-RAY DIFFRACTION47chain 'K' and (resid 104 through 113 )K104 - 113
48X-RAY DIFFRACTION48chain 'K' and (resid 114 through 133 )K114 - 133
49X-RAY DIFFRACTION49chain 'K' and (resid 134 through 146 )K134 - 146
50X-RAY DIFFRACTION50chain 'L' and (resid 149 through 158 )L149 - 158
51X-RAY DIFFRACTION51chain 'L' and (resid 159 through 175 )L159 - 175
52X-RAY DIFFRACTION52chain 'L' and (resid 176 through 205 )L176 - 205
53X-RAY DIFFRACTION53chain 'L' and (resid 206 through 245 )L206 - 245

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