PDB-8d4s: Crystal Structure of Cathepsin G Inhibited by Eap1 from S. aureus

ID or keywords:

Entry

Database: PDB / ID: 8d4s

Title

Crystal Structure of Cathepsin G Inhibited by Eap1 from S. aureus

Components

Cathepsin G, C-terminal truncated form
Extracellular Adherence Protein

Keywords

PROTEIN BINDING / Protease Inhibitor / Immune Evasion / Neutrophil / S. aureus

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 subsp. aureus Mu50 (bacteria)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.95 Å

Authors

Gido, C.D. / Herdendorf, T.J. / Geisbrecht, B.V.

Funding support

United States, 1items

Citation

Journal: J.Biol.Chem. / Year: 2023
Title: Characterization of two distinct neutrophil serine protease-binding modes within a Staphylococcus aureus innate immune evasion protein family.
Authors: Gido, C.D. / Herdendorf, T.J. / Geisbrecht, B.V.

History

Deposition	Jun 2, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 21, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jul 5, 2023	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _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
Revision 1.2	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3	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	8d4s.cif.gz	533.6 KB	Display	PDBx/mmCIF format
PDB format	pdb8d4s.ent.gz	442 KB	Display	PDB format
PDBx/mmJSON format	8d4s.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8d4s_validation.pdf.gz	520 KB	Display	wwPDB validaton report
Full document	8d4s_full_validation.pdf.gz	531.3 KB	Display
Data in XML	8d4s_validation.xml.gz	50 KB	Display
Data in CIF	8d4s_validation.cif.gz	71.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/8d4s ftp://data.pdbj.org/pub/pdb/validation_reports/d4/8d4s	HTTPS FTP

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Related structure data

Related structure data	8d4oSC 8d4qC 8d4uC 8d4vC 1cghS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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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) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1) #246 - Jun 2020 SARS-CoV-2 Spike similarity (1) #264 - Dec 2021 SARS-CoV-2 Spike Variants 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)
#233 - May 2019
S-Nitrosylated Hemoglobin
similarity (1)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)
#246 - Jun 2020
SARS-CoV-2 Spike
similarity (1)
#264 - Dec 2021
SARS-CoV-2 Spike Variants
similarity (1)

Deposited unit

A: Cathepsin G, C-terminal truncated form

C: Cathepsin G, C-terminal truncated form

E: Cathepsin G, C-terminal truncated form

G: Cathepsin G, C-terminal truncated form

F: Extracellular Adherence Protein

B: Extracellular Adherence Protein

H: Extracellular Adherence Protein

D: Extracellular Adherence Protein

hetero molecules

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

1

A: Cathepsin G, C-terminal truncated form

B: Extracellular Adherence Protein

hetero molecules

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

2

C: Cathepsin G, C-terminal truncated form

D: Extracellular Adherence Protein

hetero molecules

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

3

E: Cathepsin G, C-terminal truncated form

F: Extracellular Adherence Protein

hetero molecules

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

4

G: Cathepsin G, C-terminal truncated form

H: Extracellular Adherence Protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	158.189, 165.650, 321.934
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	22
Space group name H-M	F222

#1: Protein

Cathepsin G, C-terminal truncated form

Mass: 25397.131 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural)

Homo sapiens (human) / Plasmid details: Purified from human sputum / Tissue: Neutrophil / References: UniProt: P08311

#2: Protein

Extracellular Adherence Protein / Protein map

Mass: 11185.606 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Staphylococcus aureus subsp. aureus Mu50 (bacteria)
Strain: Mu50 / ATCC 700699 / Gene: map, SAV1938 / Plasmid: pT7HMT / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q99QS1

#3: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 520 / 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: 3.6 Å³/Da / Density % sol: 65.86 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 0.1M BisTris (pH 5.5), 0.2M Magnesium Chloride, 25% (w/v) PEG-3350

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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: Nov 4, 2020

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.95→50 Å / Num. obs: 152193 / % possible obs: 99.9 % / Redundancy: 6.9 % / R_merge(I) obs: 0.232 / R_pim(I) all: 0.093 / R_rim(I) all: 0.251 / Χ²: 1.016 / Net I/σ(I): 9.1 / Num. measured all: 1054098

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
1.95-2.02	4.9	1.642	15090	0.466	0.807	1.835	0.932	99.9
2.02-2.1	5.3	1.488	15062	0.538	0.689	1.645	1.061	99.8
2.1-2.2	7.3	1.424	15160	0.771	0.564	1.533	1.047	100
2.2-2.31	7.7	1.074	15145	0.869	0.414	1.152	1.06	100
2.31-2.46	7.6	0.73	15170	0.909	0.283	0.783	1.007	100
2.46-2.65	7.4	0.487	15181	0.936	0.192	0.524	1.02	100
2.65-2.91	7	0.299	15198	0.965	0.121	0.323	1.003	100
2.91-3.33	7.3	0.169	15263	0.976	0.066	0.182	0.977	100
3.33-4.2	7.8	0.145	15328	0.982	0.056	0.155	0.992	100
4.2-50	7.1	0.231	15596	0.962	0.093	0.249	1.047	99.8

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
PHENIX	1.9.2	refinement
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1CGH, 8D4O

1cgh

8d4o

Resolution: 1.95→40.52 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 28.79 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2608	1903	1.31 %
R_work	0.2097	143205	-
obs	0.2103	145108	95.29 %

Solvent computation

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

Displacement parameters

B_iso max: 145.87 Å² / B_iso mean: 52.3778 Å² / B_iso min: 23.33 Å²

Refinement step

Cycle: final / Resolution: 1.95→40.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10108	0	56	520	10684
B_iso mean	-	-	85.76	51.56	-
Num. residues	-	-	-	-	1268

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.95-2	0.3548	114	0.2894	9005	9119	85
2-2.05	0.2953	123	0.2692	9376	9499	88
2.05-2.11	0.2839	135	0.2506	9503	9638	89
2.11-2.18	0.3233	127	0.24	9959	10086	93
2.18-2.26	0.2448	133	0.2316	10057	10190	94
2.26-2.35	0.263	139	0.2149	10299	10438	96
2.35-2.46	0.2331	132	0.21	10307	10439	97
2.46-2.59	0.2587	139	0.2093	10463	10602	98
2.59-2.75	0.2435	142	0.2201	10506	10648	98
2.75-2.96	0.2767	138	0.2214	10636	10774	99
2.96-3.26	0.2659	139	0.2178	10713	10852	99
3.26-3.73	0.2481	150	0.1954	10716	10866	100
3.73-4.7	0.2502	143	0.1775	10796	10939	100
4.7-40.52	0.2626	149	0.2156	10869	11018	98

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	0.9477	-0.3117	-0.3742	3.0796	-0.8642	3.6504	0.2742	0.015	0.217	0.4662	0.0001	0.4035	-0.1178	-0.1673	-0.2504	0.3266	-0.0452	0.0304	0.3509	0.0237	0.313	15.1991	33.2658	29.0191
2	3.3394	-0.224	-0.2956	6.0207	1.4562	3.8167	0.0506	-0.2162	-0.1098	0.4893	0.0342	-0.2667	0.4235	0.0664	-0.0069	0.3289	-0.0481	-0.0215	0.3786	0.0471	0.2432	23.4091	28.2154	24.6281
3	2.9441	-0.4518	-0.7788	4.3186	-1.2451	3.3332	-0.0108	-0.3409	-0.2754	0.5553	0.0711	-0.028	0.0091	0.2103	-0.0695	0.2968	-0.0572	-0.062	0.354	0.0111	0.2674	24.0682	29.2552	31.2436
4	2.7919	-0.8952	0.8071	2.0151	0.3712	4.1666	-0.1894	0.0921	0.1838	-0.9915	0.158	0.1249	-0.4308	0.5552	0.0799	0.3824	-0.122	0.0849	0.5069	-0.0007	0.3882	30.2632	38.5229	12.4824
5	1.5853	-0.8469	0.0635	1.7794	-0.971	3.1828	-0.144	-0.0997	-0.4543	-0.0988	0.0274	0.1099	0.7307	0.0439	0.1127	0.4649	-0.016	-0.0171	0.3711	0.0163	0.3858	20.2526	20.3246	26.0763
6	3.4183	-1.9061	0.2257	3.373	-0.6082	2.6126	0.2328	1.2086	-0.414	-0.9366	-0.4986	0.1112	0.6025	-0.487	0.0751	0.6163	0.0567	-0.074	0.635	-0.0374	0.6083	10.7618	31.2917	9.912
7	3.2849	-1.049	0.3254	2.0377	-0.8586	3.5305	-0.3196	-0.6139	0.4101	0.679	0.6382	-0.4082	-0.5814	-0.0285	-0.362	0.4393	0.016	0.059	0.4876	0.0122	0.5164	12.8327	43.1672	32.2811
8	2.9842	0.0263	-0.0163	2.0106	-0.2531	3.8282	-0.0424	0.8312	0.3791	-0.5924	0.1433	0.1291	-0.3191	-0.5434	-0.0994	0.4236	0.0143	-0.034	0.4883	0.0534	0.361	9.3763	41.9298	11.9666
9	1.317	2.5365	-0.1027	5.8093	2.4185	7.2191	-0.0424	0.0562	0.3798	-0.3612	0.3142	0.373	-0.9629	0.5859	-0.1544	0.6499	-0.1187	-0.0097	0.3919	0.0434	0.3221	20.3573	43.8605	5.8456
10	2.1223	-0.4701	0.7758	0.0518	-0.2162	2.2029	0.0894	-0.0958	0.541	-0.1109	0.1564	0.2679	-0.6833	-0.7173	-0.2788	0.4584	0.0485	-0.0241	0.4678	0.1136	0.4523	11.585	43.9485	17.5343
11	1.8148	-1.5423	-1.0575	3.6424	-0.0299	3.2765	0.0793	-0.0553	-0.0811	-0.2538	-0.1209	0.9546	-0.0865	-0.2869	-0.0293	0.348	-0.0279	-0.053	0.4154	0.0148	0.3439	14.2998	37.9335	16.3438
12	3.4617	-1.1857	0.416	2.9032	-0.1061	3.1465	0.0116	0.0264	-0.3021	-0.042	0.1581	0.2063	0.4187	0.2909	-0.1868	0.4058	-0.06	-0.0134	0.445	-0.0236	0.3314	23.2924	28.2306	11.4544
13	0.2121	0.8532	0.1512	4.4025	0.5274	0.14	-0.0479	0.0355	-0.0457	-0.697	0.3165	-0.8892	-0.0784	0.5763	-0.2615	0.396	-0.0244	0.0979	0.4804	-0.0371	0.4285	32.1383	73.942	52.9888
14	3.1224	-0.0362	-1.2811	3.4845	0.4144	3.4175	0.0174	0.2211	0.4682	-0.394	0.0093	0.2815	-0.4419	-0.2273	-0.004	0.2993	-0.0034	-0.0602	0.3856	0.0704	0.3145	14.8918	74.73	52.8234
15	3.3586	0.859	-0.6689	3.6267	1.4056	3.1536	0.0939	0.2157	-0.1504	-0.7534	0.1284	0.0497	0.046	-0.1243	-0.2095	0.4012	-0.0336	-0.0696	0.3114	0.0452	0.3243	17.6446	70.8862	50.3198
16	2.6627	0.3968	-0.5049	2.2363	0.7871	4.1853	-0.0167	0.076	-0.1364	-0.0031	0.0602	0.2409	0.3612	-0.4722	-0.0015	0.2629	-0.0498	-0.0499	0.3315	0.1189	0.3004	14.2698	68.7651	59.1015
17	2.4453	1.8861	0.5406	2.8297	1.0433	2.2201	0.1708	-0.7734	-0.5406	0.7449	-0.1066	-0.5377	0.7622	0.0734	-0.1437	0.435	-0.0161	-0.0537	0.6919	0.1029	0.471	29.1465	73.3001	71.1975
18	4.7514	-0.184	-0.203	9.6525	1.1252	5.7751	-0.0908	0.3756	0.6182	-1.2967	0.492	0.5521	-0.9745	-0.0157	-0.1898	0.5432	-0.0523	-0.0208	0.559	0.0616	0.4701	26.343	85.0763	48.7377
19	1.7446	0.2082	-1.0403	0.6799	-0.4107	4.0402	0.1124	-0.478	0.3774	0.219	0.1387	0.052	-0.4924	0.3744	-0.204	0.3445	-0.0302	0.0462	0.4489	-0.0224	0.3144	25.5093	84.559	71.6001
20	2.8875	1.1528	0.8873	1.3484	-0.1807	2.6615	-0.1023	0.0016	0.3005	-0.0233	0.2964	-0.2775	-0.7547	0.7178	-0.143	0.3611	-0.0725	0.0072	0.4803	-0.0274	0.355	27.698	85.7951	63.4958
21	2.2217	0.5988	-1.1884	2.9284	0.4827	2.8373	0.0831	0.1289	0.1514	-0.1634	0.0509	-0.6796	0.0282	0.2203	-0.1543	0.2392	0.0038	-0.019	0.4291	0.0323	0.3281	25.2455	79.7932	64.7934
22	3.5932	0.3701	0.1459	3.4126	0.4075	3.6384	-0.1136	-0.2424	-0.5665	0.1434	0.1649	0.1225	0.6255	-0.2339	-0.0565	0.3479	0.0083	0.0016	0.4391	0.0904	0.3567	16.4946	69.8422	69.7816
23	1.6184	-1.0406	0.6651	4.2604	0.5227	1.362	-0.046	-0.1035	0.0208	0.0223	0.0568	-1.0059	-0.4456	0.6386	-0.0973	0.4372	-0.0138	-0.0602	0.4424	-0.0411	0.4561	-6.2476	50.7868	27.4907
24	3.6603	0.9136	-0.1391	4.894	-1.7926	3.2157	0.1663	-0.5034	-0.1241	0.2756	-0.1414	0.4147	-0.1496	0.1317	-0.1714	0.4927	0.0257	0.0401	0.3072	-0.0287	0.3321	-23.5423	50.3186	27.776
25	2.69	-0.4702	1.0343	3.7425	0.3224	4.3471	0.0955	-0.1696	0.0389	0.2297	0.0233	0.1144	-0.264	-0.15	-0.0698	0.3148	0.041	0.0336	0.2165	-0.0141	0.236	-24.3224	54.261	25.2603
26	1.8947	0.3994	0.914	2.5559	2.0402	2.065	-0.5839	-0.1282	1.0222	-0.2751	0.0843	-0.2026	-1.1884	0.7549	0.5454	0.5633	-0.038	-0.0193	0.3254	-0.0677	0.4495	-12.0203	63.9035	25.538
27	2.9845	-1.1085	0.154	2.8101	1.2188	1.8929	0.3188	1.1683	0.5424	-0.5974	-0.4492	-0.0575	-0.9832	0.509	0.0514	0.5281	0.1119	-0.0013	0.5541	0.1278	0.5297	-9.3861	52.3788	9.4465
28	2.9901	0.675	-0.0004	2.9773	0.8401	3.1161	-0.0277	-0.3599	-0.3298	0.3029	-0.0776	-0.2664	0.3754	0.3326	0.0995	0.422	0.0891	-0.0213	0.3736	-0.017	0.4332	-9.2531	41.5686	24.6193
29	2.1656	1.4686	0.9599	5.5552	-2.3912	5.9349	0.0145	0.3523	-0.3114	0.1089	0.1305	-0.3448	0.9923	0.5853	-0.1516	0.5955	0.1401	-0.0448	0.4566	-0.0477	0.3848	-17.515	39.2151	4.5743
30	2.1941	-1.3847	-0.4571	0.972	-0.2138	1.504	0.1262	0.0747	-0.2486	-0.1997	-0.1024	-0.2988	0.5184	0.2137	-0.0601	0.5014	0.0952	-0.0148	0.4034	-0.0611	0.4298	-10.8269	39.3494	16.8167
31	2.2366	-1.2413	0.916	2.0122	-0.4255	2.5729	0.1781	0.0413	-0.0687	-0.0524	-0.0614	-0.5779	-0.0477	0.0792	-0.1403	0.4571	0.0854	0.0086	0.328	-0.0015	0.3625	-13.2288	45.505	15.6713
32	2.9683	0.0734	-0.3376	2.7734	1.7028	3.0627	-0.0417	0.1483	0.4632	-0.214	0.0474	-0.2866	-0.4821	-0.1857	0.026	0.5374	0.096	-0.0222	0.3853	0.0326	0.3073	-22.0322	55.8318	11.1086
33	3.5671	-0.222	0.7889	3.6492	-0.5451	2.3447	0.23	0.1767	0.0588	-0.2684	-0.1621	-0.1399	-0.0516	0.0627	-0.0484	0.2478	-0.0078	0.0335	0.2426	0.0031	0.2053	-20.0003	10.7137	53.0631
34	3.5902	0.0182	0.3346	2.7686	-1.1	3.1276	-0.0716	0.381	0.1576	-0.4765	0.2485	0.3608	-0.2508	0.0271	-0.1721	0.3702	-0.0123	0.0407	0.2742	0.0401	0.4115	-19.2128	14.5666	46.7678
35	2.6914	2.2489	-0.0136	9.4913	1.1234	5.2922	0.1226	-0.3063	0.0047	0.5524	-0.319	0.1075	0.179	0.1957	0.1772	0.2513	-0.0433	-0.0009	0.3714	-0.0174	0.331	-10.2663	4.3808	67.8674
36	1.525	0.7569	-0.0657	2.175	-0.4782	3.0225	-0.2077	-0.0575	0.6936	-0.0713	-0.0045	0.1714	-0.7198	-0.2355	0.1326	0.3819	0.0162	0.0764	0.2823	0.0082	0.4736	-20.6649	21.9016	53.7058
37	2.3606	0.9691	0.5868	2.1776	-0.616	3.5301	-0.1077	-1.0651	0.5774	0.6573	-0.3764	0.3563	-0.3246	-0.3204	0.397	0.4382	-0.055	0.0706	0.7578	-0.1554	0.5409	-29.8278	11.3475	70.4938
38	2.8829	-0.1897	0.0237	2.0292	-1.2277	4.7061	-0.0143	0.1346	-0.2301	-0.2176	0.0384	0.3061	0.4377	-0.3426	0.0392	0.3144	-0.0694	-0.0082	0.3965	0.0057	0.4478	-30.5036	0.6204	55.494
39	3.7515	-0.5603	0.7075	6.0659	2.3895	5.3813	-0.1699	-0.5053	-0.274	0.4027	0.2282	0.6442	0.548	-0.6188	-0.1474	0.3625	-0.0744	0.0625	0.4495	0.0261	0.3712	-21.8328	-1.7888	75.578
40	3.3924	0.3207	0.6206	0.6198	0.0962	2.9532	-0.015	-0.1505	0.1251	0.074	0.0075	0.3204	-0.0548	-0.2674	-0.0109	0.2602	-0.0191	0.042	0.3116	-0.0177	0.2781	-24.1003	6.0264	65.4025
41	1.3922	-0.3088	0.5382	3.6721	-2.3535	3.5698	-0.0904	-0.1519	-0.0928	0.1757	0.4307	0.9375	-0.2688	-0.5501	-0.2983	0.4028	0.043	0.0172	0.3443	0.0714	0.497	-30.9428	33.5248	29.2447
42	6.291	3.8493	-5.1497	8.0317	-2.2999	4.354	0.9054	1.3943	0.5094	0.3106	0.4657	1.1693	1.5436	-1.2542	0.2366	0.9747	-0.1828	-0.5261	0.862	0.1272	0.9578	-37.887	28.8102	14.4243
43	4.0881	0.7183	3.5355	2.087	-0.2793	9.3279	-0.0072	0.309	-0.3666	-0.6012	0.3717	0.7493	0.9608	0.1919	-0.3488	0.5078	-0.0166	-0.1026	0.2963	0.0803	0.5556	-26.6807	22.1511	28.5676
44	1.7996	-0.2394	0.7224	2.5939	0.4143	6.198	0.2911	0.1112	-0.7431	0.0775	1.0724	1.3283	2.0431	-1.4861	-1.1776	0.6216	-0.1507	0.0515	0.571	0.1926	1.0171	-34.7866	21.3131	31.0779
45	4.9418	0.0723	0.4158	3.2581	-0.8422	6.5225	-0.0864	-0.0105	-0.629	-0.1775	0.1008	0.0617	0.3816	0.4262	0.144	0.4604	0.064	-0.0437	0.2059	0.021	0.4086	-26.6313	27.8517	29.3206
46	1.0434	-0.2898	0.4895	3.7834	0.9401	2.4577	-0.106	0.0407	0.0527	0.0124	0.4743	-0.8963	-0.0816	0.7234	-0.2463	0.3716	-0.1284	0.0049	0.4879	-0.1052	0.5005	31.2131	50.2205	30.7109
47	4.9342	-1.8766	-0.6329	4.079	3.9897	4.2659	-0.2573	0.1361	-0.4814	1.0783	-0.1233	-0.6214	1.2241	0.7529	0.5231	0.8381	-0.4353	0.4417	0.8642	-0.3915	1.0605	39.2421	54.6026	17.0221
48	3.5372	-0.8126	-2.9204	1.7088	1.1667	8.8097	-0.0605	0.372	0.89	-1.0419	0.8936	-0.4355	-0.8734	0.7719	-0.6713	0.856	-0.265	0.0285	0.5449	-0.0842	0.5512	28.469	61.6907	27.9035
49	3.136	-0.8909	0.3978	2.1669	1.254	7.2676	-0.4984	-0.0992	0.3068	-0.3633	-0.0709	0.1536	-1.2493	0.1899	0.6778	0.5608	-0.0942	-0.0335	0.3139	-0.0259	0.5004	27.7645	56.7925	32.977
50	0.6262	1.0865	1.1793	3.3585	0.3371	3.675	-0.0874	0.2869	-0.1727	-0.4456	0.3025	-0.5543	0.0751	0.58	-0.1727	0.2595	-0.0203	0.0676	0.3341	-0.0692	0.3544	-9.2996	-7.8165	50.1638
51	2.4462	0.0641	2.0688	3.2311	0.0324	4.8974	0.2543	-0.086	-0.4117	0.3005	0.1285	-0.6737	0.7852	0.2573	-0.2542	0.3296	0.0397	-0.0236	0.3656	-0.0588	0.4212	-8.5351	-17.058	56.0872
52	3.0616	0.4856	0.7266	2.5554	1.3061	7.5266	-0.2131	0.28	-0.3521	-0.523	-0.0261	-0.1453	0.4059	-0.3291	0.3196	0.4058	-0.0604	0.0769	0.2447	-0.0581	0.3941	-12.5001	-14.5952	48.0579
53	2.0095	0.0457	-0.4415	3.626	-1.0333	2.0608	-0.0552	0.1143	-0.1739	-0.1458	0.5172	0.2685	0.3743	-0.149	-0.3533	0.3718	-0.0289	-0.0157	0.3941	0.1017	0.3453	13.148	89.1204	53.9173
54	1.0461	-1.2547	2.9916	1.5239	-3.6434	8.7736	0.1254	0.4856	0.7191	-1.1351	0.4409	0.7159	0.3998	-0.0806	-0.4038	0.6575	-0.1687	-0.2601	0.5418	0.2411	0.6724	7.4206	90.8069	41.2075
55	1.4604	-0.5479	0.4263	1.8926	-1.7538	4.0734	-0.0899	-0.2071	-0.6824	0.0155	0.9925	0.9895	0.0568	-1.2773	-0.8119	0.3661	0.0396	0.035	0.5894	0.2704	0.8312	3.157	93.8454	51.9794
56	1.1779	1.5341	2.8694	6.9587	2.7358	7.2973	0.067	-1.344	0.3402	0.4846	0.1019	1.6741	-0.5557	-1.7575	-0.0327	0.7651	0.3158	0.3884	0.9494	0.3155	0.9619	1.008	96.8368	65.24
57	5.5438	-1.3764	-5.226	1.8497	1.7244	7.6344	-0.6062	-0.5704	0.3113	0.6153	0.7022	0.2994	0.1213	0.4863	-0.1226	0.569	0.0746	0.03	0.428	0.1518	0.4943	11.3281	101.1696	53.7401
58	2.9788	0.0902	-2.7443	1.1542	0.002	5.7202	0.5153	-0.1226	0.6113	-0.2159	0.1003	0.3043	-1.2526	-0.3009	-0.5856	0.57	-0.0028	0.1009	0.4642	0.0609	0.48	10.1601	104.5287	50.7752
59	3.8131	0.5408	-0.3393	2.8975	-1.4471	8.6574	-0.2362	0.1141	0.4627	-0.0956	-0.1499	0.4611	0.08	0.1201	0.4281	0.4905	-0.0473	-0.0652	0.3347	0.0497	0.4277	10.9528	98.1687	48.1979

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 39 )	A	16 - 39
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 40 through 56 )	A	40 - 56
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 57 through 91 )	A	57 - 91
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 92 through 104 )	A	92 - 104
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 105 through 124 )	A	105 - 124
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 125 through 141 )	A	125 - 141
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 142 through 154 )	A	142 - 154
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 155 through 168 )	A	155 - 168
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 169 through 178 )	A	169 - 178
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 179 through 197 )	A	179 - 197
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 198 through 220 )	A	198 - 220
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 221 through 238 )	A	221 - 238
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 16 through 29 )	C	16 - 29
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 30 through 50 )	C	30 - 50
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 51 through 81 )	C	51 - 81
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 82 through 124 )	C	82 - 124
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 125 through 141 )	C	125 - 141
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 142 through 154 )	C	142 - 154
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 155 through 178 )	C	155 - 178
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 179 through 197 )	C	179 - 197
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 198 through 220 )	C	198 - 220
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 221 through 238 )	C	221 - 238
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 16 through 29 )	E	16 - 29
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 30 through 50 )	E	30 - 50
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 51 through 114 )	E	51 - 114
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 115 through 124 )	E	115 - 124
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 125 through 141 )	E	125 - 141
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 142 through 163 )	E	142 - 163
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 164 through 178 )	E	164 - 178
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 179 through 197 )	E	179 - 197
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 198 through 220 )	E	198 - 220
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 221 through 238 )	E	221 - 238
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 16 through 69 )	G	16 - 69
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 70 through 91 )	G	70 - 91
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 92 through 104 )	G	92 - 104
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 105 through 124 )	G	105 - 124
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 125 through 141 )	G	125 - 141
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 142 through 163 )	G	142 - 163
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 164 through 178 )	G	164 - 178
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 179 through 238 )	G	179 - 238
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 47 through 93 )	F	47 - 93
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 94 through 104 )	F	94 - 104
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 105 through 121 )	F	105 - 121
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 122 through 133 )	F	122 - 133
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 134 through 145 )	F	134 - 145
46	X-RAY DIFFRACTION	46	chain 'B' and (resid 47 through 93 )	B	47 - 93
47	X-RAY DIFFRACTION	47	chain 'B' and (resid 94 through 102 )	B	94 - 102
48	X-RAY DIFFRACTION	48	chain 'B' and (resid 103 through 130 )	B	103 - 130
49	X-RAY DIFFRACTION	49	chain 'B' and (resid 131 through 145 )	B	131 - 145
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 47 through 93 )	H	47 - 93
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 94 through 130 )	H	94 - 130
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 131 through 145 )	H	131 - 145
53	X-RAY DIFFRACTION	53	chain 'D' and (resid 47 through 65 )	D	47 - 65
54	X-RAY DIFFRACTION	54	chain 'D' and (resid 66 through 74 )	D	66 - 74
55	X-RAY DIFFRACTION	55	chain 'D' and (resid 75 through 93 )	D	75 - 93
56	X-RAY DIFFRACTION	56	chain 'D' and (resid 94 through 104 )	D	94 - 104
57	X-RAY DIFFRACTION	57	chain 'D' and (resid 105 through 112 )	D	105 - 112
58	X-RAY DIFFRACTION	58	chain 'D' and (resid 113 through 130 )	D	113 - 130
59	X-RAY DIFFRACTION	59	chain 'D' and (resid 131 through 145 )	D	131 - 145

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