PDB-6vtm: Human Cathepsin-G Inhibited by S. aureus EapH1

ID or keywords:

Entry

Database: PDB / ID: 6vtm

Title

Human Cathepsin-G Inhibited by S. aureus EapH1

Components

Cathepsin G
MAP domain-containing protein

Keywords

HYDROLASE/INHIBITOR / Inhibitor / Protease / Complex / Neutrophil / HYDROLASE-INHIBITOR complex

Function / homology

Function and homology information

cathepsin G / biofilm matrix disassembly / neutrophil-mediated killing of gram-positive bacterium / purinergic nucleotide receptor signaling pathway / caspase binding / negative regulation of T cell activation / neutrophil activation / Suppression of apoptosis / Interleukin-1 processing / positive regulation of platelet aggregation ...
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.6 Å

Authors

Herdendorf, T.J. / Geisbrecht, B.V.

Funding support

United States, 1items

Citation

Journal: J.Biol.Chem. / Year: 2020
Title: Crystal Structure of Human Cathepsin-G Inhibited by S. aureus EapH1
Authors: Herdendorf, T.J. / Rooijakkers, S.H.M. / Geisbrecht, B.V.

History

Deposition	Feb 13, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 22, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: 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 1.2	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6vtm.cif.gz	517.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6vtm.ent.gz	429.7 KB	Display	PDB format
PDBx/mmJSON format	6vtm.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6vtm_validation.pdf.gz	265.3 KB	Display	wwPDB validaton report
Full document	6vtm_full_validation.pdf.gz	265.3 KB	Display
Data in XML	6vtm_validation.xml.gz	1.2 KB	Display
Data in CIF	6vtm_validation.cif.gz	18.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vt/6vtm ftp://data.pdbj.org/pub/pdb/validation_reports/vt/6vtm	HTTPS FTP

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Related structure data

Related structure data	1au8S S: Starting model for refinement
Similar structure data	5e8w-d 5cen-d 4wd5-2 2yhy-d 6a6q-d 3grf-d 1b85-2 5kvt-d 3r6c-1 4ag8-d 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

1au8S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#56 - Aug 2004 Caspases similarity (3) #122 - Feb 2010 Enhanceosome similarity (2) #214 - Oct 2017 Chimeric Antigen Receptors similarity (2) #224 - Aug 2018 Legumain similarity (2) #79 - Jul 2006 Amyloid-beta Precursor Protein similarity (1) #162 - Jun 2013 Dermcidin similarity (1) #189 - Sep 2015 Amyloids similarity (1) #237 - Sep 2019 Nanodiscs and HDL similarity (2) #193 - Jan 2016 Siderocalin similarity (1) #12 - Dec 2000 Pepsin similarity (1) #246 - Jun 2020 SARS-CoV-2 Spike similarity (1) #264 - Dec 2021 SARS-CoV-2 Spike Variants similarity (1) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#56 - Aug 2004
Caspases
similarity (3)
#122 - Feb 2010
Enhanceosome
similarity (2)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (2)
#224 - Aug 2018
Legumain
similarity (2)
#79 - Jul 2006
Amyloid-beta Precursor Protein
similarity (1)
#162 - Jun 2013
Dermcidin
similarity (1)
#189 - Sep 2015
Amyloids
similarity (1)
#237 - Sep 2019
Nanodiscs and HDL
similarity (2)
#193 - Jan 2016
Siderocalin
similarity (1)
#12 - Dec 2000
Pepsin
similarity (1)
#246 - Jun 2020
SARS-CoV-2 Spike
similarity (1)
#264 - Dec 2021
SARS-CoV-2 Spike Variants
similarity (1)
#233 - May 2019
S-Nitrosylated Hemoglobin
similarity (1)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)

Deposited unit

A: Cathepsin G

B: MAP domain-containing protein

C: Cathepsin G

D: Cathepsin G

E: MAP domain-containing protein

F: MAP domain-containing protein

G: Cathepsin G

H: MAP domain-containing protein

hetero molecules

148 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cathepsin G

B: MAP domain-containing protein

hetero molecules

defined by author&software
Evidence: surface plasmon resonance
37 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Cathepsin G

F: MAP domain-containing protein

hetero molecules

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

3

D: Cathepsin G

E: MAP domain-containing protein

hetero molecules

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

4

G: Cathepsin G

H: MAP domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	59.229, 72.902, 88.906
Angle α, β, γ (deg.)	113.58, 91.17, 106.24
Int Tables number	1
Space group name H-M	P1

#1: Protein	Cathepsin G / CG Mass: 25484.211 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P08311, cathepsin G
#2: Protein	MAP domain-containing protein Mass: 11107.616 Da / Num. of mol.: 4 / Fragment: UNP residues 43-141 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (strain Mu50 / ATCC 700699) (bacteria) Strain: Mu50 / ATCC 700699 / Gene: SAV2205 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3K0M1
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1002 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.28 Å³/Da / Density % sol: 46.09 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.2 M lithium sulfate monohydrate, 0.1 M Tris, pH 8.5, 25% w/v PEG3350

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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: 0.97243 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 29, 2019
Radiation	Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97243 Å / Relative weight: 1
Reflection	Resolution: 1.6→50 Å / Num. obs: 153604 / % possible obs: 90.5 % / Redundancy: 3.6 % / R_merge(I) obs: 0.112 / Net I/σ(I): 15.8
Reflection shell	Resolution: 1.6→1.66 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.857 / % possible all: 89.6

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	V1.14-3260	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
PDB_EXTRACT	3.25	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1AU8

1au8

Resolution: 1.6→34.35 Å / SU ML: 0.14 / Cross valid method: THROUGHOUT / σ(F): 0.04 / Phase error: 21

	R_factor	Num. reflection	% reflection
R_free	0.209	1941	1.31 %
R_work	0.174	-	-
obs	0.175	148710	87.2 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 22.33 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→34.35 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10160	0	65	1002	11227

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.6004-1.6404	0.2916	118	0.2195	8934	X-RAY DIFFRACTION	75
1.6404-1.6848	0.2129	129	0.2077	9770	X-RAY DIFFRACTION	81
1.6848-1.7343	0.2417	126	0.1952	9583	X-RAY DIFFRACTION	80
1.7343-1.7903	0.1956	121	0.1937	8938	X-RAY DIFFRACTION	74
1.7903-1.8543	0.2185	142	0.1788	10716	X-RAY DIFFRACTION	89
1.8543-1.9285	0.2385	142	0.172	10823	X-RAY DIFFRACTION	90
1.9285-2.0163	0.1959	146	0.167	11053	X-RAY DIFFRACTION	92
2.0163-2.1226	0.1826	147	0.159	11086	X-RAY DIFFRACTION	92
2.1226-2.2556	0.201	144	0.1583	10909	X-RAY DIFFRACTION	91
2.2556-2.4297	0.1763	141	0.1575	10619	X-RAY DIFFRACTION	88
2.4297-2.6741	0.2	138	0.1758	10436	X-RAY DIFFRACTION	87
2.6741-3.0608	0.195	152	0.1835	11539	X-RAY DIFFRACTION	96
3.0608-3.8555	0.2282	149	0.1706	11361	X-RAY DIFFRACTION	95
3.8555-34.345	0.2133	146	0.1745	11002	X-RAY DIFFRACTION	91

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	0.0059	0.0089	0.0071	0.016	-0.0003	0.0089	-0.0174	-0.0464	-0.0183	0.0307	-0.0308	-0.0849	-0.0481	-0.0101	-0	0.0469	0.0005	0.0037	0.0454	-0.0002	0.0416	32.986	-38.4858	15.2385
2	0.0016	-0.0041	-0.005	0.0023	0.0091	0.0051	-0.006	-0.0018	0.0043	0.0057	0.0306	-0.0285	0.0717	0.0126	-0	-0.0445	-0.0665	0.0841	-0.0013	0.0481	-0.0339	31.1783	-46.6933	8.5068
3	0.0137	-0.0019	0.0088	0.0131	-0.006	0.0062	-0.0517	-0.0009	-0.1102	0.0442	-0.0254	-0.1122	0.0161	0.032	0	0.06	0.012	0.0056	0.0564	0.0067	0.0617	36.1575	-47.7541	13.2893
4	0.017	0.0014	0.0042	0.0137	0.0079	0.0051	-0.028	0.0483	-0.0926	0.0108	-0.0445	0.0147	0.0348	-0.0157	0	0.053	-0.0221	0.0189	0.04	-0.0089	0.0521	32.0853	-47.0158	0.2843
5	0.0137	-0.0171	-0.0136	0.0317	0.0252	0.019	0.0473	-0.0735	0.0461	0.0164	-0.0057	0.0261	-0.0361	-0.0941	0	0.041	-0.0024	-0.0018	0.0396	0.0071	0.0394	25.9246	-33.8591	10.6648
6	-0.0005	0.0003	0.0025	0.0005	-0.0045	0.0019	0.0606	-0.0063	-0.0161	-0.0277	0.0376	0.0164	-0.0353	-0.0295	0	0.1782	0.0076	0.0318	0.0458	0.0785	-0.1865	26.796	-27.8665	-8.585
7	0.0133	-0.0134	-0.005	0.0192	0.0076	0.0249	0.0276	-0.0037	0.0034	0.1091	0.0378	-0.0081	-0.1054	-0.1612	0	0.0183	-0.009	0.0137	0.0318	0.0025	0.0397	27.1389	-34.4407	2.5577
8	0.0049	-0.0066	-0.0086	0.0009	0.0007	0.0028	0.0254	0.0281	-0.0051	0.0574	0.0109	-0.0189	0.0058	0.0116	-0	0.0565	0.0129	-0.0102	0.0512	0.0197	0.0013	46.0148	-34.1015	3.3421
9	0.0006	0.0017	0.001	0.0011	-0.0003	-0.0002	-0.0109	-0.0098	-0.0022	0.0046	-0.0105	-0.0081	0.0175	0.0246	0	0.0287	0.009	-0.0061	0.058	0.0004	0.0229	54.705	-40.1505	8.1819
10	0.0018	0.0007	-0.0008	-0.0038	-0.0026	0.0044	0.0074	-0.0298	-0.017	-0.0068	-0.0211	-0.0376	-0.0053	0.0419	0	-0.0815	0.0027	-0.033	0.0721	0.0043	0.0359	56.0408	-38.4395	-2.1874
11	0.0003	0.0008	0.0004	-0.0001	-0.0009	0.0003	-0.0168	0.0073	0.0006	-0.021	-0.0229	-0.0079	0.0088	-0.0006	0	0.0707	-0.0061	0.0111	0.04	0.0169	0.0364	50.2938	-35.6913	-14.1458
12	0.0022	-0.0011	-0.001	0.0062	-0	0.0015	0.0692	-0.0391	0.0378	-0.0121	-0.0174	-0.0223	-0.0288	0.0267	-0	0.1109	-0.0404	-0.0067	0.1119	-0.0175	-0.0068	56.4078	-26.267	-0.6834
13	0.002	-0.0003	-0.0008	-0.0003	-0.0009	0.0002	0.0101	0.0002	0.0067	-0.0172	0.0079	-0.0059	-0.0119	0.008	0	0.0636	0.0078	-0.0153	0.1692	-0.0115	0.0737	64.2301	-31.5006	-7.1162
14	0.0038	0.0002	-0.0041	0.0019	0.0026	0.0046	0.0466	-0.0333	0.0317	0.0081	-0.0001	-0.021	-0.0122	0.0395	-0	-0.0639	-0.0306	-0.1294	0.1519	0.0172	-0.0916	55.7172	-31.0749	3.7186
15	-0.0025	-0.0029	-0.0019	0.002	0.0047	0.0092	-0.0836	0.0551	0.0707	0.0323	-0.0568	-0.0162	-0.0808	-0.073	0	-0.0453	-0.1573	0.1235	-0.1515	0.1777	-0.073	50.505	-48.7034	37.0175
16	0.0005	0.0018	-0.0005	0.0024	0.0025	-0.0016	0.0071	0.0115	-0.0185	-0.068	0.011	0.0212	0.0797	0.0027	0	-0.1964	-0.0722	0.1976	0.0209	0.0637	-0.1097	52.4828	-59.2803	34.8014
17	-0	-0.0028	0.0032	0.0045	0.0085	0.0046	-0.1099	0.1329	-0.0761	-0.0293	-0.0864	0.0352	-0.0377	-0.0758	0	0.0075	-0.0456	-0.0501	0.0048	-0.0528	-0.126	47.6017	-56.2049	31.0887
18	0.0088	-0.0011	-0.001	0.0134	0.0073	0.0038	0.0106	0.0613	-0.0484	-0.0081	-0.0139	-0.0402	-0.0056	0.0022	-0	0.0079	0.0691	0.0412	-0.2168	-0.0972	0.0164	51.7148	-65.5755	40.0336
19	0.0009	0.0019	0.0008	-0.0016	-0.0019	0.0004	0.0166	0.0159	-0.0023	-0.0302	0.0194	-0.0271	-0.0161	0.0056	-0	0.0669	-0.0113	0.047	0.1291	0.0603	0.0532	62.1322	-52.4861	29.0899
20	0.003	0.0029	0.0066	0.0021	0.0009	-0.0013	-0.0067	-0.0025	0.0002	-0.0258	0.0117	-0.0022	0.048	0.0698	-0	0.0431	0.0105	-0.0034	0.0646	-0.009	0.0673	65.5232	-54.32	48.8582
21	0.004	0.0026	-0.003	0.0108	0.008	0.0063	0.0264	-0.0231	0.0418	0.0433	-0.0282	0.024	-0.064	0.0061	0	0.059	-0.0023	-0.0004	0.0495	0.0008	0.0654	50.2961	-44.3364	46.255
22	0.0015	-0.0031	0.0007	-0.0004	-0.0037	0.003	0.0512	-0.0203	-0.0075	0.0403	-0.035	-0.038	-0.0024	0.0294	-0	0.1381	-0.0271	0.0026	0.0214	0.0355	0.0234	56.2946	-59.9519	60.6101
23	0.0019	-0.0029	0.0016	0.0022	0.0016	0.002	-0.0319	-0.0166	0.0008	0.0649	-0.0524	-0.018	-0.0553	-0.0354	0	0.0131	-0.0577	-0.0376	-0.1035	-0.0803	-0.0002	52.3928	-48.4836	52.9622
24	-0.0016	0.0064	-0.0002	0.0101	0.0081	-0.0006	-0.0051	-0.0001	0.0714	0.0418	-0.0414	0.0034	-0.042	0.04	-0	-0.3042	-0.1814	0.0325	-0.2169	-0.0026	0.0374	55.7159	-52.8058	48.8911
25	0.0008	-0.0035	0.0018	0.0039	-0.0078	0.0071	-0.0198	0.0268	-0.0272	-0.0364	-0.0268	-0.055	-0.0335	0.022	-0	-0.1066	0.1116	0.0325	-0.0734	-0.0308	0.0564	60.3066	-65.2637	43.3005
26	0.005	0.0076	-0.0033	0.0052	-0.0006	0.0016	0.0452	0.0185	0.0292	-0.0282	0.0177	0.0123	-0.0235	-0.0118	-0	0.0386	-0.0024	-0.0001	0.0408	0.0255	0.0265	37.4243	-55.3574	47.6604
27	0.004	-0.001	0.0009	0	0.0009	0.0019	-0.0187	0.0201	0.0064	-0.0199	0.0026	0.0095	0.0242	-0.0346	-0	-0.0981	0.0207	-0.112	0.051	0.0315	-0.0165	28.7093	-55.7061	39.7761
28	0.0017	0.0009	-0.0014	-0.001	-0.0073	0.0011	0.015	0.0284	0.0107	-0.0494	-0.0096	0.0421	0.0148	0.0012	-0	-0.2439	0.0452	-0.0283	0.0406	-0.0013	0.0328	27.4655	-62.3512	48.0917
29	0.0003	-0.001	-0.0008	-0.0002	-0.0007	0.0001	-0.0115	0.0025	-0.0115	0.0089	-0.0001	-0.0083	0.0085	-0.0059	0	0.0778	-0.0079	0.0101	0.0689	0.0231	0.0157	33.3888	-69.5114	58.2032
30	0.0015	0.0017	-0.0009	0.0053	0.0069	0.0049	0.0449	-0.0309	0.0538	0.0274	-0.0102	0.0108	-0.0341	-0.0221	0	0.0895	0.0291	0.0516	0.0495	0.0071	0.0414	26.996	-53.2929	56.0275
31	0.0014	-0.0007	0.0003	-0.0007	0.0007	0.0005	0.0112	0.0031	0.0089	0.0162	0.0093	0.02	-0.0058	-0.012	0	0.0464	0.0079	-0.0117	0.1289	0.0049	0.099	19.2842	-61.342	56.6075
32	0.0037	-0.0012	-0.0059	0.0031	0.0009	0.0013	0.025	-0.0237	0.0404	0.0054	0.0043	0.042	-0.0112	0.0072	0	-0.1844	0.0651	0.0409	0.0593	0.0127	0.0751	27.6643	-52.9541	49.508
33	0.0158	0.0041	-0.0116	0.015	-0.02	0.0235	-0.0704	0.0752	0.066	-0.1441	-0.0434	-0.0693	0.0532	0.0114	0	0.018	0.001	-0.0659	0.0165	0.0121	-0.0565	32.8056	-78.3112	24.99
34	0.0102	0.0005	-0.0037	0.0065	-0.0039	0.0027	-0.022	-0.0038	0.086	-0.059	0.0427	-0.0214	0.0168	0.0122	-0	0.1043	-0.0073	-0.0016	0.0626	0.0151	0.0493	34.5523	-73.7076	19.2559
35	0.0174	0.0045	-0.0035	0.0082	0.0029	0.0034	-0.0517	-0.051	0.061	0.0016	-0.052	0.046	-0.0054	-0.0119	0	0.0445	-0.0092	-0.0232	0.0423	-0.0042	0.0386	30.9947	-74.2575	35.6447
36	0.0087	0.0069	0.0068	0.0037	-0.0002	-0.0043	-0.0218	0.0538	-0.0139	-0.0076	-0.0307	0.1354	-0.0336	-0.0654	-0	0.0808	0.0016	-0.0133	0.0979	-0.0087	0.0982	18.4723	-82.6639	26.9746
37	-0.0004	0.0053	-0.0039	0.0062	0.0024	0.0049	0.0325	0.0283	-0.039	-0.042	-0.0005	-0.0073	0.1003	0.0232	-0	0.0889	-0.0161	-0.0107	0.0711	-0.0078	0.0765	32.2676	-93.0739	24.0421
38	0.0021	-0	-0.003	0.0009	-0.0018	0.0012	0.0529	-0.014	-0.0026	0.0149	-0.0071	0.0077	0.0143	-0.0199	-0	0.1074	-0.0565	-0.0733	0.1021	0.0234	0.0253	25.3224	-92.5903	44.9139
39	0.0251	0.0295	-0.0104	0.0178	0.0062	0.0171	0.0579	0.0646	-0.0234	-0.0575	0.0636	0.0544	0.0412	-0.1467	0	-0.127	-0.2157	-0.0971	-0.171	-0.0935	0.0263	26.1122	-86.9232	33.6902
40	0.0023	0.0029	0.0013	-0.0007	-0.0002	0.003	0.0256	0.0028	-0.0324	-0.0551	0.0419	0.0046	-0.0232	0.0155	0	0.0664	-0.0039	0.0054	0.0667	-0.0097	0.0568	49.4662	-85.6852	31.0458
41	0.0045	0.0021	0.0084	0.0015	0.0011	0.0028	0.0318	0.0145	-0.0158	-0.0131	-0.0404	-0.0135	0.0077	0.0159	0	0.0366	-0.0035	-0.0003	0.0429	0.0015	0.0455	49.8643	-84.3989	32.2484
42	0.0022	0.0018	0.0008	0.0027	-0.0015	0.0036	0.0379	0.0043	-0.0037	-0.0356	0.0464	-0.045	-0.0416	0.007	0	0.0244	-0.0098	0.0058	0.0347	-0.0126	0.0589	53.035	-82.6068	39.9812
43	0.0008	-0.0005	-0.0009	0	-0.0005	0.0005	-0.0134	-0.0109	-0.0021	0.0162	-0.0248	-0.0101	-0.0053	0.0026	0	0.0915	-0.0059	-0.007	0.061	0.0164	0.0337	49.1171	-85.3527	50.8875
44	0.0016	-0.0018	0.0014	0.0099	0.0008	0.002	0.0268	0.0233	-0.0792	-0.0402	0.0374	-0.0136	0.0375	0.0234	-0	0.0691	0.0138	-0.0122	0.084	-0.0252	0.0863	55.8217	-94.6724	37.5525
45	0.0021	-0.0021	-0.0011	0.0014	-0.0002	-0.0007	0.0244	0.0011	-0.0186	0.011	0.0069	0.0027	0.017	0.0129	-0	0.0889	0.0111	-0.0026	0.1795	-0.0308	0.1513	63.6689	-88.866	40.5504
46	0.004	-0.0029	0.0027	0.0027	0.0019	0.0022	0.0372	0.0176	-0.06	-0.0016	0.0321	0.0163	0.0262	0.011	0	0.0249	0.0036	-0.0034	0.0701	-0.026	0.0921	52.4455	-90.714	33.4345
47	-0.0001	0.0053	0.0031	0.006	0.0054	0.0062	-0.0695	-0.0163	-0.0026	-0.0181	-0.0497	0.0007	0.0847	-0.027	0	0.0073	0.1167	0.0662	-0.1597	-0.0999	-0.0151	52.1517	-72.3472	-0.4923
48	0.0018	-0.0046	-0.0025	0.0025	-0.0024	0.0044	-0.0405	-0.0291	0.0028	0.0451	0.0108	-0.0062	0.0284	-0.0068	0	-0.0079	0.0407	-0.0506	0.0368	0.0299	-0.0086	53.9452	-61.8787	1.8206
49	-0.0015	-0.002	-0.0067	0.0018	0.0022	0.0007	-0.0699	-0.0032	0.1549	0.0753	-0.1032	0.0261	0.0905	-0.0863	-0	-0.034	0.2003	0.1862	-0.3753	-0.3302	-0.2104	48.8685	-65.0372	5.3879
50	0.0015	-0.0003	0.0012	0.0012	-0.0007	0.0025	-0.0059	0.0232	0.007	0.0274	-0.0247	-0.0313	-0.0015	-0.0029	0	0.0431	0.016	-0.0178	-0.0111	0.0353	0.0792	51.6447	-52.7043	-12.7585
51	0.0024	0.001	-0.0002	-0.0001	0.001	0.0022	-0.0053	-0.0037	0.0062	0.0489	0.0089	-0.0061	0.0241	0.0013	-0	0.0618	0.0139	-0.0092	0.0727	-0.0268	0.064	55.4404	-59.1579	9.085
52	0.0116	-0.026	-0.0148	0.0203	0.0186	0.017	-0.0513	0.0326	0.0218	0.05	-0.0304	-0.0571	0.0957	0.1078	0	0.0793	0.008	-0.003	0.0614	-0.0003	0.062	59.3647	-71.8372	-6.9434
53	0.0024	0.0013	-0.0008	0.0009	-0.0031	0.0034	0.0361	-0.01	0	-0.0314	-0.0102	0.0046	0.0116	0.0117	-0	0.1437	0.0357	-0.0037	0.0459	0.0041	0.052	58.9251	-60.673	-23.5506
54	-0.0003	-0.0023	-0.0133	0.0178	0.0055	0.0044	-0.0505	0.0602	-0.0558	0.0021	-0.056	-0.0229	0.1427	0.0348	0	0.0202	0.0748	0.0498	-0.0401	-0.0517	0.0254	56.3263	-70.0274	-14.2574
55	0.0005	0.001	0.0012	0.0029	0.0005	0.001	-0.003	-0.0443	0.0235	0.0242	-0.0267	-0.0337	0.0006	0.0631	0	0.0481	-0.0014	-0.0037	0.062	-0.0056	0.0588	62.0519	-55.4395	-6.3459
56	0.0042	-0.0019	0.0021	0.0013	-0.0013	0.0009	-0.0139	0.0003	0.014	0.0483	-0.0162	0.0081	0.0233	-0.0111	0	-0.0033	-0.0838	0.0711	-0.0051	0.0448	-0.0053	34.9379	-66.892	-9.3795
57	0.0052	-0.0096	0.0076	0.0028	-0.005	0.0027	-0.0032	0.0203	0.0027	0.0165	-0.0369	0.0613	0.0233	-0.0349	-0	0.0023	-0.0198	0.0391	0.0611	0.0286	0.0612	34.7659	-65.1581	-8.7957
58	0.0014	-0.0004	0.0014	0.0037	-0.0017	0.0013	-0.0067	-0.0078	-0.0108	0.0268	-0.0392	0.0268	-0.0058	-0.0099	-0	-0.1212	-0.113	0.0354	-0.0229	-0.0029	0.0816	31.3195	-57.9112	-12.5057
59	0.0002	0.0013	0.0001	-0.0003	-0.0008	0.0014	-0.0101	-0.004	0.0066	-0.0097	0.0024	-0.0016	-0.012	-0.0143	0	0.0656	-0.0023	-0.0012	0.0354	0.0322	0.0687	35.3755	-51.2801	-21.4654
60	0.0013	0.0012	0.0038	0.0001	0.0003	0.0013	-0.0077	0.0276	-0.0219	-0.0083	-0.0289	0.0042	0.0205	0.0025	-0	0.0149	-0.0915	-0.0432	-0.0483	0.0098	0.0652	31.5452	-63.9392	-21.905
61	0.0015	0.0012	0.0021	0.0009	0.0011	0.0009	-0.0144	0.006	-0.0097	0.0088	-0.0034	0.0065	0.0178	0.0083	0	0.1198	-0.0893	-0.0925	0.0216	-0.0158	0.1199	26.16	-71.9597	-18.8435
62	0.0005	-0.0003	-0.0002	-0.0014	-0.0026	-0.0009	0.0062	-0.0027	0.0113	-0.024	-0.0137	-0.0027	-0.013	-0.02	0	0.062	-0.0091	0.0067	0.1609	0.0018	0.1344	20.6869	-61.3725	-17.5785
63	0.0034	-0.003	0.0024	0.0052	0.0034	0.0033	0.0215	0.0187	0.0063	0.0033	-0.0181	-0.0184	0.0389	0.0028	0	0.0749	-0.0348	0.0059	0.0256	0.012	0.0417	32.0724	-68.3559	-14.8318

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'C' AND (RESID 16 THROUGH 39 )
2	X-RAY DIFFRACTION	2	CHAIN 'C' AND (RESID 40 THROUGH 56 )
3	X-RAY DIFFRACTION	3	CHAIN 'C' AND (RESID 57 THROUGH 91 )
4	X-RAY DIFFRACTION	4	CHAIN 'C' AND (RESID 92 THROUGH 114 )
5	X-RAY DIFFRACTION	5	CHAIN 'C' AND (RESID 115 THROUGH 163 )
6	X-RAY DIFFRACTION	6	CHAIN 'C' AND (RESID 164 THROUGH 178 )
7	X-RAY DIFFRACTION	7	CHAIN 'C' AND (RESID 179 THROUGH 238 )
8	X-RAY DIFFRACTION	8	CHAIN 'F' AND (RESID 44 THROUGH 61 )
9	X-RAY DIFFRACTION	9	CHAIN 'F' AND (RESID 62 THROUGH 70 )
10	X-RAY DIFFRACTION	10	CHAIN 'F' AND (RESID 71 THROUGH 89 )
11	X-RAY DIFFRACTION	11	CHAIN 'F' AND (RESID 90 THROUGH 97 )
12	X-RAY DIFFRACTION	12	CHAIN 'F' AND (RESID 98 THROUGH 117 )
13	X-RAY DIFFRACTION	13	CHAIN 'F' AND (RESID 118 THROUGH 126 )
14	X-RAY DIFFRACTION	14	CHAIN 'F' AND (RESID 127 THROUGH 141 )
15	X-RAY DIFFRACTION	15	CHAIN 'A' AND (RESID 16 THROUGH 39 )
16	X-RAY DIFFRACTION	16	CHAIN 'A' AND (RESID 40 THROUGH 56 )
17	X-RAY DIFFRACTION	17	CHAIN 'A' AND (RESID 57 THROUGH 91 )
18	X-RAY DIFFRACTION	18	CHAIN 'A' AND (RESID 92 THROUGH 114 )
19	X-RAY DIFFRACTION	19	CHAIN 'A' AND (RESID 115 THROUGH 124 )
20	X-RAY DIFFRACTION	20	CHAIN 'A' AND (RESID 125 THROUGH 141 )
21	X-RAY DIFFRACTION	21	CHAIN 'A' AND (RESID 142 THROUGH 163 )
22	X-RAY DIFFRACTION	22	CHAIN 'A' AND (RESID 164 THROUGH 178 )
23	X-RAY DIFFRACTION	23	CHAIN 'A' AND (RESID 179 THROUGH 197 )
24	X-RAY DIFFRACTION	24	CHAIN 'A' AND (RESID 198 THROUGH 220 )
25	X-RAY DIFFRACTION	25	CHAIN 'A' AND (RESID 221 THROUGH 238 )
26	X-RAY DIFFRACTION	26	CHAIN 'B' AND (RESID 44 THROUGH 61 )
27	X-RAY DIFFRACTION	27	CHAIN 'B' AND (RESID 62 THROUGH 70 )
28	X-RAY DIFFRACTION	28	CHAIN 'B' AND (RESID 71 THROUGH 89 )
29	X-RAY DIFFRACTION	29	CHAIN 'B' AND (RESID 90 THROUGH 97 )
30	X-RAY DIFFRACTION	30	CHAIN 'B' AND (RESID 98 THROUGH 117 )
31	X-RAY DIFFRACTION	31	CHAIN 'B' AND (RESID 118 THROUGH 126 )
32	X-RAY DIFFRACTION	32	CHAIN 'B' AND (RESID 127 THROUGH 141 )
33	X-RAY DIFFRACTION	33	CHAIN 'D' AND (RESID 16 THROUGH 69 )
34	X-RAY DIFFRACTION	34	CHAIN 'D' AND (RESID 70 THROUGH 91 )
35	X-RAY DIFFRACTION	35	CHAIN 'D' AND (RESID 92 THROUGH 114 )
36	X-RAY DIFFRACTION	36	CHAIN 'D' AND (RESID 115 THROUGH 141 )
37	X-RAY DIFFRACTION	37	CHAIN 'D' AND (RESID 142 THROUGH 163 )
38	X-RAY DIFFRACTION	38	CHAIN 'D' AND (RESID 164 THROUGH 178 )
39	X-RAY DIFFRACTION	39	CHAIN 'D' AND (RESID 179 THROUGH 238 )
40	X-RAY DIFFRACTION	40	CHAIN 'E' AND (RESID 44 THROUGH 53 )
41	X-RAY DIFFRACTION	41	CHAIN 'E' AND (RESID 54 THROUGH 73 )
42	X-RAY DIFFRACTION	42	CHAIN 'E' AND (RESID 74 THROUGH 89 )
43	X-RAY DIFFRACTION	43	CHAIN 'E' AND (RESID 90 THROUGH 97 )
44	X-RAY DIFFRACTION	44	CHAIN 'E' AND (RESID 98 THROUGH 117 )
45	X-RAY DIFFRACTION	45	CHAIN 'E' AND (RESID 118 THROUGH 129 )
46	X-RAY DIFFRACTION	46	CHAIN 'E' AND (RESID 130 THROUGH 141 )
47	X-RAY DIFFRACTION	47	CHAIN 'G' AND (RESID 16 THROUGH 39 )
48	X-RAY DIFFRACTION	48	CHAIN 'G' AND (RESID 40 THROUGH 56 )
49	X-RAY DIFFRACTION	49	CHAIN 'G' AND (RESID 57 THROUGH 91 )
50	X-RAY DIFFRACTION	50	CHAIN 'G' AND (RESID 92 THROUGH 104 )
51	X-RAY DIFFRACTION	51	CHAIN 'G' AND (RESID 105 THROUGH 114 )
52	X-RAY DIFFRACTION	52	CHAIN 'G' AND (RESID 115 THROUGH 163 )
53	X-RAY DIFFRACTION	53	CHAIN 'G' AND (RESID 164 THROUGH 178 )
54	X-RAY DIFFRACTION	54	CHAIN 'G' AND (RESID 179 THROUGH 220 )
55	X-RAY DIFFRACTION	55	CHAIN 'G' AND (RESID 221 THROUGH 238 )
56	X-RAY DIFFRACTION	56	CHAIN 'H' AND (RESID 44 THROUGH 53 )
57	X-RAY DIFFRACTION	57	CHAIN 'H' AND (RESID 54 THROUGH 73 )
58	X-RAY DIFFRACTION	58	CHAIN 'H' AND (RESID 74 THROUGH 89 )
59	X-RAY DIFFRACTION	59	CHAIN 'H' AND (RESID 90 THROUGH 97 )
60	X-RAY DIFFRACTION	60	CHAIN 'H' AND (RESID 98 THROUGH 108 )
61	X-RAY DIFFRACTION	61	CHAIN 'H' AND (RESID 109 THROUGH 117 )
62	X-RAY DIFFRACTION	62	CHAIN 'H' AND (RESID 118 THROUGH 129 )
63	X-RAY DIFFRACTION	63	CHAIN 'H' AND (RESID 130 THROUGH 141 )

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