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

ID or keywords:

Entry

Database: PDB / ID: 7jr2

Title

Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin

Components

Cationic trypsin
Kunitz-type inihibitor

Keywords

HYDROLASE/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

Biological species

Bauhinia bauhinioides (plant)

Bos taurus (cattle)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 1.851 Å

Authors

Li, M. / Wlodawer, A. / Gustchina, A.

Citation

Journal: 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

Deposition	Aug 11, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 21, 2021	Provider: repository / Type: Initial release
Revision 1.1	Aug 11, 2021	Group: 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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7jr2.cif.gz	846.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7jr2_validation.pdf.gz	526 KB	Display	wwPDB validaton report
Full document	7jr2_full_validation.pdf.gz	548.9 KB	Display
Data in XML	7jr2_validation.xml.gz	88.8 KB	Display
Data in CIF	7jr2_validation.cif.gz	126.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jr/7jr2 ftp://data.pdbj.org/pub/pdb/validation_reports/jr/7jr2	HTTPS FTP

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Related structure data

Related structure data	7jqkC 7jqnC 7jqoC 7jqvC 7jr1C 7jrxC C: citing same article (ref.)
Similar structure data	6dwu-15 6dwu-9 7jr1-5 6dwu-14 6dwu-21 6dwf-3 6dwu-26 6dwu-41 6dwu-24 6dwu-12 6dwu-23 6dwu-32 7jr2-4 6dwu-22 4etj-1 6dwf-6 6dwu-6 6dwu-7 6dwu-39 6dwu-34 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#46 - Oct 2003 Trypsin similarity (2) #53 - May 2004 Serpins similarity (2)

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

249 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cationic trypsin

G: Kunitz-type inihibitor

hetero molecules

defined by author&software
Evidence: gel filtration
41.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Cationic trypsin

H: Kunitz-type inihibitor

hetero molecules

defined by author&software
41.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Cationic trypsin

I: Kunitz-type inihibitor

hetero molecules

defined by author&software
41.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Cationic trypsin

J: Kunitz-type inihibitor

hetero molecules

defined by author&software
41.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Cationic trypsin

K: Kunitz-type inihibitor

hetero molecules

defined by author&software
41.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Cationic trypsin

L: Kunitz-type inihibitor

hetero molecules

defined by author&software
41.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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 number	172
Space group name H-M	P6₄

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 16 through 41 or resid 43...
2	1	(chain B and (resid 16 through 41 or resid 43...
3	1	(chain C and (resid 16 through 41 or resid 43...
4	1	(chain D and (resid 16 through 41 or resid 43...
5	1	(chain E and (resid 16 through 41 or resid 43...
6	1	(chain F and (resid 16 through 41 or resid 43...
1	2	chain G
2	2	chain H
3	2	chain I
4	2	chain J
5	2	chain K
6	2	chain L

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and (resid 16 through 41 or resid 43...	A	16 - 41
1	2	1	(chain A and (resid 16 through 41 or resid 43...	A	43 - 174
1	3	1	(chain A and (resid 16 through 41 or resid 43...	A	176 - 185
1	4	1	(chain A and (resid 16 through 41 or resid 43...	A	187 - 245
2	1	1	(chain B and (resid 16 through 41 or resid 43...	B	16 - 41
2	2	1	(chain B and (resid 16 through 41 or resid 43...	B	43 - 174
2	3	1	(chain B and (resid 16 through 41 or resid 43...	B	176 - 185
2	4	1	(chain B and (resid 16 through 41 or resid 43...	B	187 - 245
3	1	1	(chain C and (resid 16 through 41 or resid 43...	C	16 - 41
3	2	1	(chain C and (resid 16 through 41 or resid 43...	C	43 - 174
3	3	1	(chain C and (resid 16 through 41 or resid 43...	C	176 - 185
3	4	1	(chain C and (resid 16 through 41 or resid 43...	C	187 - 245
4	1	1	(chain D and (resid 16 through 41 or resid 43...	D	16 - 41
4	2	1	(chain D and (resid 16 through 41 or resid 43...	D	43 - 174
4	3	1	(chain D and (resid 16 through 41 or resid 43...	D	176 - 185
4	4	1	(chain D and (resid 16 through 41 or resid 43...	D	187 - 245
5	1	1	(chain E and (resid 16 through 41 or resid 43...	E	16 - 41
5	2	1	(chain E and (resid 16 through 41 or resid 43...	E	43 - 174
5	3	1	(chain E and (resid 16 through 41 or resid 43...	E	176 - 185
5	4	1	(chain E and (resid 16 through 41 or resid 43...	E	187 - 245
6	1	1	(chain F and (resid 16 through 41 or resid 43...	F	16 - 41
6	2	1	(chain F and (resid 16 through 41 or resid 43...	F	43 - 174
6	3	1	(chain F and (resid 16 through 41 or resid 43...	F	176 - 185
6	4	1	(chain F and (resid 16 through 41 or resid 43...	F	187 - 245
1	1	2	chain G	G	1 - 163
2	1	2	chain H	H	1 - 163
3	1	2	chain I	I	1 - 163
4	1	2	chain J	J	1 - 163
5	1	2	chain K	K	1 - 163
6	1	2	chain L	L	1 - 163

NCS ensembles :

ID
1
2

#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 (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 interest	N

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

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

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 14, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection twin	Operator: k,h,-l / Fraction: 0.49
Reflection	Resolution: 1.85→50 Å / Num. obs: 217047 / % possible obs: 97.4 % / Redundancy: 2.6 % / R_sym value: 0.097 / Net I/σ(I): 9.21
Reflection shell	Resolution: 1.85→1.88 Å / Num. unique obs: 10891 / R_sym value: 0.797

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Processing

Software

Name	Version	Classification
REFMAC	5.8	refinement
PDB_EXTRACT	3.25	data extraction
HKL-3000		data reduction
HKL-3000		data scaling
REFMAC		phasing

Refinement

Method 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

	R_factor	Num. reflection	% reflection
R_free	0.2213	2146	0.99 %
R_work	0.1653	-	-
obs	0.1676	216275	97.05 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 90.67 Å² / B_iso mean: 24.97 Å² / B_iso min: 5.04 Å²

Refinement step

Cycle: final / Resolution: 1.851→37.264 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17316	0	110	1049	18475
B_iso mean	-	-	38.7	25.3	-
Num. residues	-	-	-	-	2316

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
1	2	B	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
1	3	C	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
1	4	D	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
1	5	E	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
1	6	F	5897	X-RAY DIFFRACTION	11.435	TORSIONAL
2	1	G	4706	X-RAY DIFFRACTION	11.435	TORSIONAL
2	2	H	4706	X-RAY DIFFRACTION	11.435	TORSIONAL
2	3	I	4706	X-RAY DIFFRACTION	11.435	TORSIONAL
2	4	J	4706	X-RAY DIFFRACTION	11.435	TORSIONAL
2	5	K	4706	X-RAY DIFFRACTION	11.435	TORSIONAL
2	6	L	4706	X-RAY DIFFRACTION	11.435	TORSIONAL

Refinement TLS params.

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

ID	L11 (°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)
1	0.0097	-0.0037	0.0007	0.0023	-0.0004	0.0099	-0.0557	0.0209	-0.089	-0.0264	0.0369	-0.0018	-0.0121	0.0366	0	0.0807	-0.0268	0.0187	0.0626	0.0146	0.0877	95.7319	79.9691	73.5674
2	0.0333	0.0161	-0.0339	0.0267	-0.0151	0.0378	-0.0608	-0.1186	-0.0012	-0.0532	0.0115	0.0195	-0.0551	-0.0777	0	0.0793	-0.0098	0.03	0.0577	0.0349	0.077	89.9589	87.0453	84.489
3	0.0028	-0.0036	0.0026	0.0041	0	0.0027	0.0006	0.0073	0.025	-0.0304	-0.0015	-0.0412	-0.0034	0.0057	-0	0.1048	0.0031	0.0191	0.0746	0.0087	0.0974	116.4865	100.647	76.8149
4	-0.0004	0.0025	-0.0012	0.0008	-0.0034	0.0022	-0.0218	-0.0294	0.0215	0.0214	-0.006	-0.0391	0.0015	-0.0029	0	0.107	0.0113	-0.0124	0.0726	-0.0125	0.1407	120.4564	109.4726	87.9995
5	0.0025	-0.0002	0.0006	0.001	0.002	0.0013	-0.0259	0.0011	-0.0069	0.0084	0.0111	0.005	0.0239	0.0039	0	0.1037	-0.0016	0.015	0.0613	-0.0023	0.0895	101.8753	97.0405	79.3738
6	0.0031	-0.0011	0.0026	0.0009	0.0012	0.0051	-0.0273	-0.0378	0.0244	0.0325	0.0134	0.0013	0.0167	-0.0145	-0	0.1678	0.0265	-0.0212	0.0393	-0.0138	0.1225	109.7508	108.7519	90.1741
7	0.0085	0.0031	-0.0065	0.0104	-0.0023	0.0079	-0.0169	0.0035	0.0345	-0.0559	0.0055	-0.0293	-0.0166	0.042	0	0.13	-0.0137	0.0135	0.0847	0.0078	0.1234	111.8345	111.5261	77.5104
8	0.008	-0.0009	-0.0033	0.0034	0.0009	0.0057	0.0324	-0.0013	-0.0339	0.0142	-0.0242	0.0459	-0.0136	-0.0044	0	0.1014	-0.0144	-0.014	0.0881	-0.0272	0.0854	126.844	62.2397	92.6091
9	0.0001	-0.0002	0.001	0.0007	-0.0019	-0.0006	-0.0106	0.008	-0.0048	0.0173	-0.0268	0.0143	-0.0185	-0.0292	0	0.1555	-0.0266	0.0002	0.1224	-0.0275	0.0965	121.7914	62.5942	98.1908
10	0.006	-0.0092	0.004	0.006	-0.0024	0.0079	0.0225	0.0263	0.0216	0.0187	-0.0165	-0.0224	0.0465	0.0256	0	0.126	-0.032	-0.0331	0.1419	0.0045	0.1364	134.4263	58.7619	94.0577
11	0.0284	0.0281	-0.0086	0.0196	0.0081	0.021	0.0299	0.0643	-0.0564	-0.0351	-0.0563	0.0125	-0.009	0.054	-0	0.0954	0.0119	-0.0215	0.0699	-0.0375	0.0619	133.7332	61.0939	80.0668
12	0.0064	-0.0082	0.002	0.0059	0.0019	0.0069	-0.0246	0.0129	0.0767	-0.0242	0.0489	-0.002	0.0037	-0.034	-0	0.1194	-0.0269	-0.0189	0.1125	-0.0309	0.1145	112.0575	40.1999	73.477
13	0.0242	0.0142	0.0202	0.0266	0.003	0.028	-0.0955	-0.112	0.0062	-0.0573	0.0663	-0.0025	0.0413	0.0402	-0	0.0875	-0.015	-0.0258	0.0889	-0.0348	0.0839	117.7719	33.2239	84.4273
14	0.0055	0.0003	-0.0026	0.0008	0.0007	0.0103	0.0225	-0.0071	0.0352	0.0469	-0.0271	-0.0629	0.0318	0.0114	0	0.1035	-0.0272	0.0105	0.0742	0.0209	0.0774	82.5245	57.7329	94.4093
15	0.0303	0.0152	0.0057	0.0289	-0.024	0.0309	0.1026	0.0555	0.0704	-0.0151	-0.0896	0.0041	0.0177	-0.074	0	0.1065	-0.022	0.0233	0.0596	0.0321	0.0767	74.0052	59.4854	83.2198
16	0.0048	-0.0035	-0.0059	0.0012	0.0044	0.0073	0.0556	-0.0164	-0.0295	0.0343	-0.0295	0.0672	-0.028	0.0101	-0	0.0096	-0.1347	-0.1396	-0.1563	-0.2537	-0.1927	23.0413	3.0353	91.0974
17	0.0008	0.0011	-0.0002	0.0033	0.0002	0.0026	-0.008	0.0041	-0.0054	0.0079	-0.0208	0.0094	0.0047	-0.0213	0	0.164	-0.0511	-0.0088	0.1607	-0.0462	0.1007	17.7975	3.3153	96.4567
18	0.0049	-0.0111	0.0003	0.0103	0.0128	0.0088	0.0001	-0.0004	0.0044	0.0431	-0.013	0.005	0.0305	0.0459	-0	0.0246	-0.1183	-0.0536	-0.0284	-0.0755	0.0546	30.5394	-0.4938	92.6329
19	0.0236	0.0066	0.0018	0.0304	0.0299	0.0245	0.0462	0.0524	0.0102	0.0179	-0.0809	-0.0527	-0.0384	0.0561	0	0.0601	-0.0074	-0.0283	0.0318	-0.0825	-0.1491	30.1901	2.1411	78.5372
20	0.005	-0.0006	-0.0016	0.0058	0.0016	0.0073	-0.0534	-0.0106	-0.0656	0.0234	0.0023	0.0206	0.0366	0.0275	-0	0.0266	-0.0546	-0.0457	0.0486	-0.0173	-0.0337	-10.1095	18.6544	75.3656
21	0.0163	-0.0039	0.0093	0.0082	-0.0133	0.0241	-0.0793	-0.0493	0.0338	-0.0684	0.0524	0.0598	-0.026	0.0291	0	0.0614	-0.0891	0.0857	-0.0838	0.2455	-0.3237	-12.9927	22.573	73.0159
22	0.0012	0.0004	0	-0.0001	-0.001	0.0007	-0.0354	-0.0205	0.0108	0.0259	-0.0035	-0.0275	-0.0158	0.0165	-0	0.0716	-0.0074	-0.0033	0.1292	0.0023	0.0691	1.4919	20.2216	84.221
23	0.0006	0.0007	0.0001	-0.0011	0.0009	0.0056	-0.0359	-0.0115	-0.0424	0.0197	-0.0172	0.0017	-0.044	-0.0432	0	0.0524	0.0024	0.0343	0.0396	-0.0257	-0.3205	-13.2089	28.4836	91.1927
24	0.0122	-0.0066	-0.0163	0.0086	0.0066	0.0088	0.024	-0.0087	0.0317	0.0264	0.0313	0.137	-0.0108	-0.0126	-0	-0.0296	-0.0058	-0.148	0.0479	0.0352	-0.2661	-17.9984	27.5961	81.7243
25	0.0032	-0.0041	-0.0023	0.0005	-0.0005	0.004	0.0205	-0.0371	0.0612	0.0145	0.0144	0.0075	0.0013	-0.0199	0	0.0545	0.0035	0.0107	0.108	-0.0136	0.1054	132.5052	90.4423	90.1911
26	0.0052	-0.0005	0.0042	0.0051	0.0088	0.0052	0.0066	0.0343	0.0744	0.0092	-0.0376	-0.0028	0.022	0.0055	0	0.072	-0.0072	-0.0018	0.0819	0.0033	0.1265	137.6285	90.1004	81.7674
27	0.0016	-0.0032	-0.0006	0.002	-0.0017	0.004	-0.0009	0.0437	0.0148	-0.0303	-0.0275	-0.0236	-0.0073	-0.0053	-0	0.0803	0.0057	0.0009	0.1081	0.0045	0.1064	142.8816	88.6002	76.8417
28	0.0081	0.0052	-0.001	0.0033	0.002	0.0096	0.0143	-0.019	0.058	0.0478	-0.0468	-0.0335	-0.0295	-0.008	0	0.107	-0.0095	-0.0037	0.1114	-0.0053	0.1118	144.2255	92.1511	89.2703
29	0.0073	-0.0115	0.002	0.0199	0.0106	0.0107	-0.048	-0.0115	-0.0607	-0.0002	0.0331	0.0765	-0.0365	-0.0021	0	0.0981	0.0124	-0.003	0.0907	0.0084	0.1232	92.9132	16.973	81.7119
30	0.0026	-0.001	-0.001	-0.0001	0	0.0052	-0.0217	-0.0333	-0.029	0.0354	-0.0004	-0.0093	-0.0346	0.0067	-0	0.1151	0.0073	0.003	0.0876	0.0012	0.1115	98.202	11.5289	90.4723
31	0.0053	-0.0002	0.0039	0.0091	0.0051	0.0117	-0.0163	0.0167	-0.0369	-0.0574	0.0106	0.0126	-0.0069	-0.0128	-0	0.1179	-0.0056	-0.0076	0.0913	-0.0088	0.1324	96.0506	8.4966	77.9442
32	0.0021	0.0002	0.0033	0.0014	-0.0016	0.0034	0.0349	-0.0104	-0.0171	0.0004	0.0197	-0.0029	-0.0029	0.0171	-0	0.0943	-0.0044	-0.0043	0.1416	0.0086	0.1043	77.1006	34.2198	91.2734
33	0.003	0.0028	-0.0022	0.0025	0.0003	0.0006	-0.0122	-0.0004	-0.0214	-0.0101	-0.0136	-0.0101	0.0168	-0.0013	0	0.1098	-0.0183	-0.0091	0.1502	-0.0354	0.2253	67.2042	19.2949	79.0762
34	0.0043	0.0031	-0.0056	0.0092	-0.0036	0.0083	0.0226	0.0335	-0.0883	0.0098	-0.0341	0.013	-0.0392	-0.0086	0	0.0692	-0.019	0.0033	0.0773	-0.0128	0.0895	68.549	33.0943	80.5272
35	0.0073	0.0081	0.001	0.0057	-0.0044	0.0142	0.0122	-0.0327	-0.0356	0.0447	-0.0366	0.02	0.0409	0.007	0	0.1065	-0.0239	0.0027	0.0956	0.008	0.1047	63.4829	28.0012	88.9075
36	0.0042	0.0032	-0.0023	0.0017	0.0008	0.002	0.0187	-0.0264	0.0106	0.0064	0.0292	0.0188	0.0101	-0.0096	0	0.0654	-0.0062	0.0098	0.0673	0.0007	0.0445	26.7624	26.6196	90.439
37	0.003	0.0002	0.0016	0.0029	-0.0006	0.0006	-0.0085	0.0052	0.0345	-0.0015	-0.0172	0.0108	-0.0134	0.0008	-0	0.1447	0.0047	0.0398	0.1282	0.088	0.2148	37.1617	41.7685	79.2018
38	0.0082	0.0042	0.0011	0.006	0.0034	-0	0.0272	0.0461	0.068	0.0194	-0.0116	0.0197	-0.0116	-0.0433	0	0.069	-0.0149	-0.0225	0.0802	0.0032	0.0389	31.1272	26.3363	82.1182
39	0.002	-0.0023	-0.0005	0.0009	-0.0015	0.002	-0.0135	0.0386	0.0173	-0.0192	-0.0141	-0.0284	0.0205	0.0123	0	0.085	-0.008	0.0403	0.0739	0.0054	0.1524	43.0338	30.6148	76.6532
40	0.0081	0.0083	-0.0008	0.0106	0.0056	0.0119	0.0004	-0.0282	0.0718	0.0457	-0.0356	-0.0425	-0.0501	-0.0209	-0	0.0686	-0.0549	-0.0045	0.0627	0.0145	0.0828	40.5303	32.7487	88.6913
41	0.0021	0.0002	-0.0018	0.0021	0.0001	0.0027	0.0279	0.0012	0.0094	-0.0147	0.0135	-0.0148	0.0183	-0.0063	0	0.0763	-0.0116	0.0017	0.084	-0.0067	0.0666	8.8922	35.9654	75.1343
42	0.0018	0.0011	-0.0011	0.0051	-0.0016	0.0003	-0.0295	-0.0055	0.0118	0.001	-0.009	-0.0384	-0.016	0.0105	-0	0.1147	-0.0278	-0.117	0.0561	-0.1261	0.178	16.9138	52.4373	87.0523
43	0.0031	-0.0011	-0.0011	0.005	-0.0017	0.0024	0.0017	0.0089	0.0345	-0.0121	0.0238	-0.0878	0.0365	-0.0336	-0	0.0654	0.0011	-0.0027	0.0312	-0.0044	0.0624	6.1508	39.3004	80.6703
44	0.0002	-0.0001	0.0037	0.0006	0.0009	0.0043	-0.0407	-0.0465	0.0206	0.0245	0.0183	0.002	-0.0289	0.0135	0	0.1061	-0.0081	-0.0272	0.0303	-0.0078	0.1188	6.7431	48.9896	89.5907
45	0.0049	0.0005	-0.0007	0.0078	0.0025	0.0012	-0.0507	-0.0179	0.0259	-0.0201	0.0013	0.0179	-0.0038	-0.02	-0	0.0998	-0.0105	-0.0017	0.0524	0.0012	0.074	-0.0078	48.1244	79.2245
46	0.0016	0.0033	-0.002	0.0025	0.0003	-0.0007	-0.021	-0.0012	0.0257	-0.0078	-0.0226	-0.026	-0.0406	0.0747	0	0.137	-0.0389	0.0135	0.0287	-0.0125	0.1853	13.4655	52.2663	78.5306

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 16 through 90 )	A	16 - 90
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 91 through 245 )	A	91 - 245
3	X-RAY DIFFRACTION	3	chain 'G' and (resid 1 through 34 )	G	1 - 34
4	X-RAY DIFFRACTION	4	chain 'G' and (resid 35 through 60 )	G	35 - 60
5	X-RAY DIFFRACTION	5	chain 'G' and (resid 61 through 74 )	G	61 - 74
6	X-RAY DIFFRACTION	6	chain 'G' and (resid 75 through 111 )	G	75 - 111
7	X-RAY DIFFRACTION	7	chain 'G' and (resid 112 through 163 )	G	112 - 163
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 16 through 67 )	B	16 - 67
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 69 through 90 )	B	69 - 90
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 91 through 123 )	B	91 - 123
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 124 through 245 )	B	124 - 245
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 16 through 90 )	C	16 - 90
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 91 through 245 )	C	91 - 245
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 16 through 90 )	D	16 - 90
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 91 through 245 )	D	91 - 245
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 16 through 67 )	E	16 - 67
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 69 through 90 )	E	69 - 90
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 91 through 123 )	E	91 - 123
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 124 through 245 )	E	124 - 245
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 16 through 54 )	F	16 - 54
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 55 through 140 )	F	55 - 140
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 141 through 155 )	F	141 - 155
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 156 through 196 )	F	156 - 196
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 197 through 245 )	F	197 - 245
25	X-RAY DIFFRACTION	25	chain 'H' and (resid 1 through 34 )	H	1 - 34
26	X-RAY DIFFRACTION	26	chain 'H' and (resid 35 through 74 )	H	35 - 74
27	X-RAY DIFFRACTION	27	chain 'H' and (resid 75 through 111 )	H	75 - 111
28	X-RAY DIFFRACTION	28	chain 'H' and (resid 112 through 163 )	H	112 - 163
29	X-RAY DIFFRACTION	29	chain 'I' and (resid 1 through 74 )	I	1 - 74
30	X-RAY DIFFRACTION	30	chain 'I' and (resid 75 through 111 )	I	75 - 111
31	X-RAY DIFFRACTION	31	chain 'I' and (resid 112 through 163 )	I	112 - 163
32	X-RAY DIFFRACTION	32	chain 'J' and (resid 1 through 23 )	J	1 - 23
33	X-RAY DIFFRACTION	33	chain 'J' and (resid 24 through 48 )	J	24 - 48
34	X-RAY DIFFRACTION	34	chain 'J' and (resid 49 through 111 )	J	49 - 111
35	X-RAY DIFFRACTION	35	chain 'J' and (resid 112 through 163 )	J	112 - 163
36	X-RAY DIFFRACTION	36	chain 'K' and (resid 1 through 23 )	K	1 - 23
37	X-RAY DIFFRACTION	37	chain 'K' and (resid 24 through 48 )	K	24 - 48
38	X-RAY DIFFRACTION	38	chain 'K' and (resid 49 through 86 )	K	49 - 86
39	X-RAY DIFFRACTION	39	chain 'K' and (resid 87 through 111 )	K	87 - 111
40	X-RAY DIFFRACTION	40	chain 'K' and (resid 112 through 163 )	K	112 - 163
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 1 through 23 )	L	1 - 23
42	X-RAY DIFFRACTION	42	chain 'L' and (resid 24 through 48 )	L	24 - 48
43	X-RAY DIFFRACTION	43	chain 'L' and (resid 49 through 74 )	L	49 - 74
44	X-RAY DIFFRACTION	44	chain 'L' and (resid 75 through 103 )	L	75 - 103
45	X-RAY DIFFRACTION	45	chain 'L' and (resid 104 through 135 )	L	104 - 135
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 136 through 163 )	L	136 - 163

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