PDB-4g2s: Crystal structure of a Salmonella type III secretion system protein

ID or keywords:

Entry

Database: PDB / ID: 4g2s

Title

Crystal structure of a Salmonella type III secretion system protein

Components

Protein prgH

Keywords

CELL INVASION / FHA domain

Function / homology

Type III secretion system, PrgH/EprH /

Type III secretion system, PrgH/EprH-like /

Type III secretion system protein PrgH-EprH (PrgH) / Tumour Suppressor Smad4 - #20 / Tumour Suppressor Smad4 /

Sandwich / Mainly Beta /

plasma membrane / Protein PrgH

Function and homology information

Biological species

Salmonella enterica subsp. enterica serovar Typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 1.858 Å

Authors

Worrall, L.J. / Vuckovic, M. / Strynadka, N.C.J.

Citation

Journal: PLoS Pathog / Year: 2013
Title: A refined model of the prototypical Salmonella SPI-1 T3SS basal body reveals the molecular basis for its assembly.
Authors: Julien R C Bergeron / Liam J Worrall / Nikolaos G Sgourakis / Frank DiMaio / Richard A Pfuetzner / Heather B Felise / Marija Vuckovic / Angel C Yu / Samuel I Miller / David Baker / Natalie C J Strynadka /

Abstract: The T3SS injectisome is a syringe-shaped macromolecular assembly found in pathogenic Gram-negative bacteria that allows for the direct delivery of virulence effectors into host cells. It is composed ...

History

Deposition	Jul 12, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 15, 2013	Provider: repository / Type: Initial release
Revision 1.1	Feb 28, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4g2s.cif.gz	262.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4g2s.ent.gz	216.4 KB	Display	PDB format
PDBx/mmJSON format	4g2s.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/g2/4g2s ftp://data.pdbj.org/pub/pdb/validation_reports/g2/4g2s	HTTPS FTP

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Related structure data

Related structure data	3j1vC 3j1wC 3j1xC 4g08C 4g1iC C: citing same article (ref.)
Similar structure data	1yqf-1 1yqf-2 6j0l-3 2ppy-2 3noj-2 1x9g-1 3qv0-1 4f8b-d Search similar-shape structures by Omokage search (details) 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

Deposited unit

A: Protein prgH

B: Protein prgH

C: Protein prgH

D: Protein prgH

E: Protein prgH

F: Protein prgH

hetero molecules

72.1 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	33.940, 120.580, 78.280
Angle α, β, γ (deg.)	90.000, 96.700, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Refine code: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLY	GLY	ASP	ASP	A	A	41 - 58	33 - 50
2	1	GLY	GLY	ASP	ASP	B	B	41 - 58	33 - 50
3	1	GLY	GLY	ASP	ASP	C	C	41 - 58	33 - 50
4	1	GLY	GLY	ASP	ASP	D	D	41 - 58	33 - 50
5	1	GLY	GLY	ASP	ASP	E	E	41 - 58	33 - 50
6	1	GLY	GLY	ASP	ASP	F	F	41 - 58	33 - 50
1	2	PRO	PRO	GLY	GLY	A	A	63 - 68	55 - 60
2	2	PRO	PRO	GLY	GLY	B	B	63 - 68	55 - 60
3	2	PRO	PRO	GLY	GLY	C	C	63 - 68	55 - 60
4	2	PRO	PRO	GLY	GLY	D	D	63 - 68	55 - 60
5	2	PRO	PRO	GLY	GLY	E	E	63 - 68	55 - 60
6	2	PRO	PRO	GLY	GLY	F	F	63 - 68	55 - 60
1	3	LYS	LYS	GLU	GLU	A	A	88 - 93	80 - 85
2	3	LYS	LYS	GLU	GLU	B	B	88 - 93	80 - 85
3	3	LYS	LYS	GLU	GLU	C	C	88 - 93	80 - 85
4	3	LYS	LYS	GLU	GLU	D	D	88 - 93	80 - 85
5	3	LYS	LYS	GLU	GLU	E	E	88 - 93	80 - 85
6	3	LYS	LYS	GLU	GLU	F	F	88 - 93	80 - 85
1	4	ASP	ASP	GLU	GLU	B	B	76 - 81	68 - 73
2	4	ASP	ASP	GLU	GLU	A	A	76 - 81	68 - 73
3	4	ASP	ASP	GLU	GLU	C	C	76 - 81	68 - 73
4	4	ASP	ASP	GLU	GLU	D	D	76 - 81	68 - 73
5	4	ASP	ASP	GLU	GLU	E	E	76 - 81	68 - 73
6	4	ASP	ASP	GLU	GLU	F	F	76 - 81	68 - 73
1	5	LEU	LEU	GLY	GLY	B	B	31 - 34	23 - 26
2	5	LEU	LEU	GLY	GLY	A	A	31 - 34	23 - 26
3	5	LEU	LEU	GLY	GLY	C	C	31 - 34	23 - 26
4	5	LEU	LEU	GLY	GLY	D	D	31 - 34	23 - 26
5	5	LEU	LEU	GLY	GLY	E	E	31 - 34	23 - 26
6	5	LEU	LEU	GLY	GLY	F	F	31 - 34	23 - 26

NCS ensembles :

ID
1
2
3
4
5

#1: Protein	Protein prgH Mass: 12007.406 Da / Num. of mol.: 6 / Fragment: UNP residues 11-119 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Typhimurium (bacteria) Gene: prgH, STM2874 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P41783
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 57 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.21 Å³/Da / Density % sol: 44.3 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 15-20% PEG6000, 0.02 M calcium chloride, 0.1 M HEPES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

CLSI

/ Beamline: 08ID-1 / Wavelength: 0.9789 Å

Detector

Type: RAYONIX MX300HE / Detector: CCD / Date: Aug 3, 2010 / Details: mirrors

Radiation

Monochromator: double crystal Si(111) / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9789 Å / Relative weight: 1

Reflection

Resolution: 1.858→77.745 Å / Num. all: 50809 / Num. obs: 50809 / % possible obs: 96.8 % / Redundancy: 2.2 % / R_sym value: 0.042 / Net I/σ(I): 10.7

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_sym value	% possible all
1.858-1.96	2.2	0.227	3.3	14720	6832	0.227	89.4
1.96-2.08	2.2	0.136	5.4	15410	7043	0.136	97.4
2.08-2.22	2.2	0.091	7.8	14507	6627	0.091	97.5
2.22-2.4	2.2	0.064	10.8	13536	6192	0.064	97.6
2.4-2.63	2.2	0.056	11.6	12546	5738	0.056	97.8
2.63-2.94	2.2	0.044	12.7	11352	5189	0.044	99
2.94-3.39	2.2	0.041	13.3	10088	4639	0.041	98.8
3.39-4.15	2.2	0.039	12.1	8530	3915	0.039	99.6
4.15-5.88	2.2	0.03	16.6	6531	3029	0.03	99.4
5.88-47.643	2.1	0.032	15	3367	1605	0.032	94.2

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA	3.3.16	data scaling
REFMAC		refinement
PDB_EXTRACT	3.11	data extraction
MxDC		data collection
SHARP		phasing

Refinement

Method to determine structure:

MAD / Resolution: 1.858→47.69 Å / Cor.coef. F_o:F_c: 0.938 / Cor.coef. F_o:F_c free: 0.925 / WR_factor R_free: 0.2767 / WR_factor R_work: 0.2472 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8264 / SU B: 7.859 / SU ML: 0.115 / SU R Cruickshank DPI: 0.184 / SU R_free: 0.158 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.184 / ESU R Free: 0.158 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2571	2592	5.1 %	RANDOM
R_work	0.2294	-	-	-
obs	0.2308	50748	96.57 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 180.5 Å² / B_iso mean: 49.8735 Å² / B_iso min: 14.06 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.53 Å²	-0 Å²	0.09 Å²
2-	-	-1.77 Å²	-0 Å²
3-	-	-	-0.74 Å²

Refinement step

Cycle: LAST / Resolution: 1.858→47.69 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4914	0	1	57	4972

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	5016
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	4782
X-RAY DIFFRACTION	r_angle_refined_deg	1.836	1.982	6846
X-RAY DIFFRACTION	r_angle_other_deg	0.924	3	11040
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.31	5	630
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.487	25.526	228
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.759	15	810
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	25.196	15	24
X-RAY DIFFRACTION	r_chiral_restr	0.104	0.2	810
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	5682
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1062

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: TIGHT THERMAL / Weight position: 0.5

LS refinement shell

Resolution: 1.858→1.906 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.325	155	-
R_work	0.273	2990	-
all	-	3145	-
obs	-	-	81.22 %

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	9.7492	-4.496	-1.6416	7.2807	1.718	4.3143	-0.0095	-0.0764	-0.1497	-0.2529	0.1065	0.1791	-0.2134	-0.1915	-0.097	0.0919	0.0287	-0.0028	0.0759	0.0126	0.0102	-2.699	17.841	-27.915
2	31.2032	-9.5388	5.3835	9.6818	5.856	9.2595	0.2351	-1.249	-0.0439	0.8528	-0.4119	0.2249	1.0539	-1.1337	0.1768	0.1877	-0.012	0.0367	0.3589	0.0688	0.227	-11.564	19.419	-17.016
3	10.2773	0.2295	-2.1358	6.2588	-1.4757	7.1206	-0.1329	-0.2278	-0.7128	0.0966	-0.0941	-0.4951	1.0221	0.3783	0.2269	0.1678	0.0363	-0.0001	0.1637	-0.0096	0.0929	2.33	9.442	-15.693
4	10.6199	-9.8605	6.1463	9.1842	-5.6871	3.5707	-0.0362	-0.1919	-0.1366	0.0983	0.0808	0.189	0.0232	-0.1825	-0.0446	0.4819	-0.0512	0.0422	0.5971	0.0035	0.5225	-10.39	6.299	-15.388
5	46.215	-3.1641	-7.992	7.6755	-0.506	6.2228	-0.2403	-0.0455	-0.1789	0.0629	0.1033	0.2065	0.5152	0.0722	0.1369	0.0874	0.0029	0.0031	0.0716	-0.0303	0.0345	-0.928	11.745	-19.441
6	13.4116	-6.7619	0.056	9.487	0.7899	5.3561	0.1119	0.1433	0.3669	0.0398	-0.0048	-0.2448	0.0857	0.1432	-0.1072	0.0338	-0.0089	-0.0154	0.0461	0.0011	0.0223	1.176	19.37	-16.193
7	19.8782	-1.6776	12.9974	3.8026	-8.2279	22.5034	-0.4283	0.5634	2.2456	-0.4187	-0.1228	0.3316	0.447	0.349	0.5511	0.7128	0.1091	0.0541	0.5213	-0.0449	0.6928	-15.272	30.393	-18.704
8	6.5901	-2.7382	2.2553	9.5446	-1.0385	7.0611	-0.0174	0.0492	0.4305	0.2397	-0.18	-0.4831	-0.5209	0.3408	0.1973	0.1125	-0.0232	0.033	0.0948	-0.029	0.1368	-0.09	25.821	-11.376
9	3.3861	-3.707	3.0297	8.164	-2.3101	7.3234	-0.0731	0.174	0.6697	-0.1604	-0.0852	-0.5905	-0.8636	0.3872	0.1583	0.1761	-0.0429	0.0717	0.109	0.0065	0.1959	1.909	25.957	-24.089
10	9.7946	-1.0766	-1.5512	6.3791	-0.4704	9.4075	0.0014	0.8076	-0.0341	-0.509	-0.1432	0.4708	-0.3555	-0.5106	0.1417	0.2617	0.0779	-0.0522	0.1618	0.0247	0.16	-7.728	24.516	-32.413
11	8.8142	-4.0401	2.1174	10.3207	-2.8223	5.0951	-0.058	-0.3146	-0.2392	0.2722	0.0144	-0.0285	-0.0156	-0.1351	0.0435	0.1052	-0.0097	-0.0035	0.0156	0.0078	0.0642	-0.339	0.231	-43.664
12	16.107	-7.2669	7.3679	12.0068	-0.6704	13.5078	-0.1108	-0.2499	0.1785	0.0921	0.1239	0.4238	-0.1057	-0.6521	-0.0131	0.0723	0.0148	0.031	0.0579	0.0234	0.0514	-3.945	10.291	-37.828
13	1.6299	-0.9835	3.9621	0.6594	-2.4755	9.7488	-0.01	-0.1461	0.0121	-0.1927	0.1237	0.1178	0.2573	-0.3635	-0.1137	0.8743	-0.0276	0.0176	0.7436	0.0407	0.8679	4.587	4.88	-25.691
14	50.7608	41.0664	-11.2715	33.275	-9.0775	2.5361	0.6278	-0.6748	-0.2981	0.5625	-0.7782	-0.1483	-0.0956	-0.0351	0.1504	1.0026	-0.0184	0.0498	1.1496	-0.2932	0.8602	-10.537	5.648	-29.486
15	9.9175	6.5392	-9.1112	25.915	14.6939	28.2419	-0.5085	-0.065	-0.5833	0.7661	-0.1769	-0.1651	1.4814	-0.1054	0.6855	0.3836	0.0076	0.0441	0.1575	0.1935	0.2814	-1.06	5.06	-33.887
16	5.7171	1.2056	1.9676	19.2606	6.4036	6.2065	-0.087	-0.0164	-0.1612	-1.0083	-0.1982	-0.4082	0.5692	0.5304	0.2852	0.4927	0.0419	-0.0972	0.4866	0.0121	0.4492	12.75	3.948	-35.253
17	14.9505	0.6328	9.5994	7.8454	1.5832	14.4016	-0.48	0.1859	0.9489	-0.3751	0.2654	-0.353	-0.3949	-0.1165	0.2146	0.0782	-0.0268	0.0093	0.066	0.0143	0.1047	0.986	12.611	-39.827
18	9.9003	-1.2099	7.9085	4.3231	0.3713	10.6421	0.0606	0.1174	0.0994	-0.1266	-0.0615	0.1516	-0.447	0.0636	0.0009	0.098	0.0273	0.0445	0.0375	0.0237	0.0449	-4.375	15.254	-46.669
19	34.5881	-4.9686	8.7281	2.8569	-9.5318	34.3022	-0.3118	-0.4129	0.064	0.2164	-0.0562	-0.1693	-0.7433	0.4323	0.368	0.615	-0.0767	-0.0369	0.3608	-0.1065	0.6007	7.973	20.849	-37.735
20	2.6893	-0.0064	0.0199	5.6269	0.0207	3.2784	0.0608	0.2305	-0.2024	-0.3725	0.014	-0.0157	0.0381	0.1182	-0.0747	0.1206	0.0272	0.0312	0.0896	0.0157	0.0829	1.555	5.395	-49.738
21	7.6007	-0.0232	3.7295	4.4654	-1.0988	9.3469	-0.0619	-0.0549	0.3139	-0.1651	-0.0297	0.2896	0.1375	-0.4557	0.0917	0.0498	-0.0092	0.0017	0.0352	0.0117	0.075	-1.274	-21.782	-36.249
22	12.8393	-0.197	2.9241	7.8961	-0.276	9.9983	-0.2779	0.5462	0.0524	-0.023	0.1053	0.1568	-0.354	0.2015	0.1726	0.0842	-0.0082	0.0256	0.0346	0.0357	0.1063	0.982	-11.283	-40.438
23	1.1921	1.5786	-1.2747	2.0974	-1.7768	5.7052	-0.2989	0.0995	0.399	-0.3317	0.1348	0.531	-0.3271	-0.4488	0.1642	0.6887	0.0207	-0.0382	0.8072	0.033	0.7805	5.569	-4.154	-30.682
24	14.3426	-6.911	-14.3295	3.3335	6.9084	14.3249	0.0794	0.7467	-0.1768	-0.005	-0.3168	0.1012	-0.0123	-0.7286	0.2375	0.8823	0.0619	-0.0199	0.8283	0.1443	1.1235	-8.406	-5.764	-33.98
25	8.4089	0.1519	2.1715	3.9226	-0.2373	6.8052	0.0434	-0.0333	-0.0271	0.0111	-0.0128	-0.0465	-0.2508	0.1364	-0.0307	0.1194	-0.0103	0.0188	0.0129	0.0372	0.1621	4.567	-13.416	-39.165
26	26.1503	1.1324	0.3418	9.8488	5.9869	3.6586	0.2956	0.5464	-0.6827	-0.0433	-0.1707	-0.2634	0.01	-0.1905	-0.1249	0.6584	-0.0376	-0.0148	0.6179	0.0559	0.5335	-10.583	-19.332	-52.676
27	16.9616	11.6471	8.8031	14.4225	4.2232	10.492	-0.1061	0.2724	0.1171	-0.8636	-0.101	0.1205	0.1846	0.067	0.2072	0.2244	0.0403	0.0192	0.0996	0.0157	0.0846	2.243	-15.069	-49.259
28	6.8746	5.1747	1.194	7.1256	1.9727	6.0498	-0.2458	0.1837	0.1555	-0.4421	0.2114	-0.5521	-0.498	0.3907	0.0345	0.4749	0.0433	0.0379	0.4347	-0.0032	0.3916	8.092	-12.206	-51.498
29	6.8227	2.6438	1.0758	5.4415	1.2114	4.8401	-0.0867	0.4864	-0.4938	-0.5728	0.1105	-0.3979	0.4748	0.2033	-0.0239	0.1598	0.0359	0.0359	0.0851	0.0201	0.143	3.458	-24.627	-43.374
30	42.1148	-10.3327	4.0422	8.5833	-4.6837	2.6938	-0.0849	-0.208	-0.8985	-0.5981	0.3611	0.4655	0.4433	-0.3596	-0.2762	0.311	-0.2127	-0.0908	0.471	0.0735	0.2733	-7.023	-30.038	-39.308
31	7.8204	2.7369	2.0165	4.3354	1.6347	5.0482	0.0127	-0.0965	0.2676	0.0127	-0.0203	0.1971	-0.1277	-0.2664	0.0077	0.0043	0.0081	0.003	0.0442	0.0036	0.0168	-2.377	-27.239	-12.58
32	28.8377	11.7934	-0.9214	13.3279	4.5856	11.7429	-0.3658	0.5198	-0.4228	-0.8191	0.1062	0.9485	-0.3556	-1.0446	0.2596	0.0771	0.0122	-0.0859	0.1286	0.0293	0.1894	-7.227	-28.175	-25.884
33	7.216	-4.4817	2.5462	10.8213	-2.9824	7.7309	-0.58	0.3433	1.1811	-0.449	0.4306	-0.7224	-0.8441	0.7408	0.1495	0.2315	-0.1572	-0.0613	0.2115	0.0295	0.2062	6.173	-21.296	-21.74
34	0.3974	-0.9047	-1.2905	2.0857	2.9642	4.2289	-0.0294	0.0238	-0.0499	-0.0602	-0.0867	0.1415	-0.0495	-0.0655	0.116	0.6566	0.0206	-0.0738	0.6117	-0.0311	0.7102	3.683	-13.545	-25.732
35	40.7168	-19.1091	-18.0067	8.9732	8.442	7.9819	1.0725	1.0805	1.1135	-0.4501	-0.515	-0.4872	-0.5902	-0.4707	-0.5575	1.0398	-0.0685	0.054	0.8736	0.0819	0.7657	-9.655	-16.869	-25.691
36	6.2416	-0.489	0.3941	6.7523	1.0534	6.458	-0.0433	-0.1679	0.2937	-0.2181	0.0349	-0.2482	-0.3179	0.1916	0.0085	0.0367	-0.0264	0.0083	0.061	0.0128	0.0431	4.791	-23.991	-21.13
37	17.7328	16.4663	4.2429	21.3963	-0.1293	3.7797	0.1541	-0.1174	0.0597	-0.0669	-0.1429	0.1489	0.2577	-0.13	-0.0112	0.1385	-0.1895	0.0343	0.296	-0.0935	0.0945	-10.078	-37.574	-24.085
38	13.3831	5.9028	-4.8562	9.7849	-1.8598	8.5631	-0.264	0.3538	-0.3363	-0.6748	0.0506	-0.8085	0.2756	0.7023	0.2133	0.0982	0.0424	0.0217	0.1298	-0.0142	0.128	4.203	-33.746	-28.334
39	15.8506	2.7647	-16.707	8.736	-3.7012	28.005	-0.2286	-0.5142	-0.1633	-0.0802	0.0748	-0.3062	0.2705	0.1929	0.1539	0.1309	0.0105	-0.0187	0.0839	-0.0248	0.1091	3.163	-38.684	-25.276
40	7.0496	1.2446	-3.9405	6.491	-0.291	6.8247	-0.0224	-0.2908	-0.29	0.3114	-0.0666	0.1613	0.4844	-0.1798	0.0891	0.0669	-0.0273	-0.0041	0.062	0.0151	0.0292	-1.34	-34.447	-12.096
41	8.5205	3.3203	-1.1424	4.6519	-0.0139	4.0303	-0.0823	0.0043	0.2025	-0.0036	0.003	0.2959	-0.2059	-0.3156	0.0793	0.0155	0.0205	-0.0135	0.0637	-0.0103	0.0939	-4.185	-10.088	4.009
42	37.3444	4.601	-14.3496	13.1802	-5.156	7.7935	-0.18	0.1696	-0.9287	-0.5392	-0.0329	0.9305	0.4734	-0.585	0.213	0.1222	-0.107	-0.0469	0.2476	-0.0347	0.1636	-8.939	-21.872	-2.288
43	10.1358	7.9812	-2.8627	11.4926	-9.4672	15.718	-0.3299	0.6374	0.1584	-0.8476	0.0513	-0.6914	-0.1907	0.9803	0.2787	0.3672	-0.0629	0.2122	0.1533	-0.0396	0.33	5.209	-14.816	-6.76
44	22.0525	18.3373	16.79	15.2923	13.9663	12.7953	-0.7957	-0.2918	1.1285	-0.7805	-0.0994	0.9458	-0.6702	-0.2478	0.8951	0.6302	-0.1211	-0.0565	0.678	0.0453	0.5489	1.099	-14.054	-14.601
45	16.658	-8.091	-5.5641	4.5635	1.0679	6.0826	0.599	-0.0706	-0.2709	-0.0592	0.0577	0.4086	-0.8184	-0.0686	-0.6566	0.5177	0.0113	-0.0754	0.6111	-0.0421	0.7013	-11.144	-15.78	-11.84
46	7.2614	0.9952	-1.7899	6.629	-0.9553	5.535	-0.0459	-0.0345	0.2558	-0.3722	-0.0036	-0.0711	-0.0832	0.0121	0.0494	0.0268	0.0106	0.0008	0.0526	-0.014	0.0313	1.374	-16.979	-2.086
47	23.0522	-0.5978	-3.6922	4.1088	1.1001	8.4742	0.0988	-0.3884	-0.3813	0.5036	-0.0485	1.132	0.086	-1.3706	-0.0504	0.2945	-0.0298	0.0749	0.275	0.0777	0.4029	-9.636	-25.678	7.317
48	25.8839	5.3753	-0.6093	11.6249	-22.9002	49.3838	-1.2358	0.6687	-2.9891	-1.8924	-0.805	-1.539	3.5854	2.0803	2.0408	0.472	0.1306	0.082	0.3768	-0.0778	0.7085	6.655	-28.132	-1.387
49	15.0878	-15.712	-16.3927	25.93	20.5766	20.5152	-0.3412	-0.8404	-0.3391	0.5664	0.2021	-0.1272	0.6398	0.3951	0.1391	0.1337	-0.0559	-0.0534	0.1717	0.0805	0.1257	0.304	-26.032	8.471
50	4.2368	0.967	-0.8269	5.0832	0.0167	4.8618	0.0719	-0.6822	0.342	0.5646	0.031	0.2641	-0.1101	-0.1263	-0.1029	0.1028	-0.0132	-0.005	0.1559	-0.0189	0.0826	-3.266	-13.055	10.197
51	3.8731	0.9733	-2.4958	3.8042	-2.6311	5.4633	-0.0646	-0.0289	-0.173	0.068	0.0659	0.4028	0.0952	-0.4279	-0.0013	0.0891	-0.0047	-0.0158	0.0857	-0.0357	0.1065	-7.099	10.141	-2.53
52	9.6694	-0.0594	-1.472	7.8967	0.908	6.8018	-0.0751	0.5623	-0.3216	-0.3216	-0.0764	-0.6239	0.1891	0.561	0.1514	0.1555	0.0123	-0.0374	0.1132	0.0359	0.158	1.833	0.957	-2.215
53	4.7237	-4.685	4.2217	4.6508	-4.1842	3.777	-0.2282	-0.2057	-0.0059	0.1616	0.23	-0.0066	-0.2669	-0.197	-0.0018	1.1831	-0.094	0.143	1.1414	0.0217	0.8878	0.824	-6.011	-7.857
54	25.217	-5.8165	24.722	1.3719	-5.7033	24.2498	1.4826	-1.5679	-1.5835	-0.4243	0.1901	0.3531	1.4858	-1.5282	-1.6726	1.2631	0.0516	0.0904	1.1743	-0.0111	1.3847	-11.699	-4.979	-6.358
55	6.0458	3.2306	3.4338	9.3666	1.7075	7.5833	-0.1198	0.3726	0.1343	-0.3226	0.0266	-0.2381	0.1452	0.4908	0.0932	0.1734	0.0608	0.0005	0.0998	0.0259	0.0982	1.738	3.727	-4.03
56	23.4804	-7.1081	-4.6522	3.6613	-1.9959	8.8781	0.0091	-0.9001	0.2055	0.1846	0.0717	0.0642	-0.3232	0.4705	-0.0808	0.1352	-0.1038	0.0567	0.1589	-0.1528	0.2594	-2.653	4.212	5.285
57	33.908	7.8484	8.9414	32.3506	10.0996	4.4751	-0.0101	-0.4737	1.4576	-0.6966	-0.3749	0.3108	-0.2145	-0.2439	0.3849	0.6423	0.0371	0.0552	0.6235	0.0328	0.4896	-17.53	8.782	11.388
58	23.5393	-10.1597	-6.0069	6.4777	-0.4846	6.4528	-0.1367	-0.3418	0.0192	0.4996	-0.01	0.0314	-0.3827	0.1245	0.1467	0.2708	-0.1272	0.0915	0.1717	-0.099	0.1585	-4.029	5.608	9.867
59	9.4163	-12.7936	1.0898	18.8592	-0.432	1.9021	0.0035	-0.0976	0.0999	0.3304	0.0292	-0.6466	0.3373	0.4435	-0.0326	0.4247	-0.0277	-0.0006	0.4119	0.0778	0.3883	1.066	4.106	12.736
60	4.5915	-1.9325	-0.441	5.1831	-0.0841	4.6247	0.0478	-0.2187	0.482	0.1697	-0.0466	0.1005	-0.4464	-0.2178	-0.0012	0.1315	-0.0357	0.0007	0.0803	-0.0262	0.1071	-5.9	16.484	1.898

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	14 - 30
2	X-RAY DIFFRACTION	2	A	31 - 36
3	X-RAY DIFFRACTION	3	A	37 - 48
4	X-RAY DIFFRACTION	4	A	49 - 57
5	X-RAY DIFFRACTION	5	A	58 - 64
6	X-RAY DIFFRACTION	6	A	65 - 75
7	X-RAY DIFFRACTION	7	A	76 - 81
8	X-RAY DIFFRACTION	8	A	82 - 96
9	X-RAY DIFFRACTION	9	A	97 - 111
10	X-RAY DIFFRACTION	10	A	112 - 119
11	X-RAY DIFFRACTION	11	B	14 - 31
12	X-RAY DIFFRACTION	12	B	32 - 40
13	X-RAY DIFFRACTION	13	B	41 - 51
14	X-RAY DIFFRACTION	14	B	52 - 57
15	X-RAY DIFFRACTION	15	B	58 - 62
16	X-RAY DIFFRACTION	16	B	63 - 68
17	X-RAY DIFFRACTION	17	B	69 - 74
18	X-RAY DIFFRACTION	18	B	75 - 87
19	X-RAY DIFFRACTION	19	B	88 - 93
20	X-RAY DIFFRACTION	20	B	94 - 119
21	X-RAY DIFFRACTION	21	C	14 - 32
22	X-RAY DIFFRACTION	22	C	33 - 42
23	X-RAY DIFFRACTION	23	C	43 - 51
24	X-RAY DIFFRACTION	24	C	52 - 57
25	X-RAY DIFFRACTION	25	C	58 - 75
26	X-RAY DIFFRACTION	26	C	76 - 81
27	X-RAY DIFFRACTION	27	C	82 - 87
28	X-RAY DIFFRACTION	28	C	88 - 96
29	X-RAY DIFFRACTION	29	C	97 - 113
30	X-RAY DIFFRACTION	30	C	114 - 119
31	X-RAY DIFFRACTION	31	D	14 - 31
32	X-RAY DIFFRACTION	32	D	32 - 37
33	X-RAY DIFFRACTION	33	D	38 - 43
34	X-RAY DIFFRACTION	34	D	44 - 51
35	X-RAY DIFFRACTION	35	D	52 - 57
36	X-RAY DIFFRACTION	36	D	58 - 72
37	X-RAY DIFFRACTION	37	D	73 - 81
38	X-RAY DIFFRACTION	38	D	82 - 91
39	X-RAY DIFFRACTION	39	D	92 - 97
40	X-RAY DIFFRACTION	40	D	98 - 119
41	X-RAY DIFFRACTION	41	E	14 - 31
42	X-RAY DIFFRACTION	42	E	32 - 37
43	X-RAY DIFFRACTION	43	E	38 - 44
44	X-RAY DIFFRACTION	44	E	45 - 51
45	X-RAY DIFFRACTION	45	E	52 - 57
46	X-RAY DIFFRACTION	46	E	58 - 75
47	X-RAY DIFFRACTION	47	E	76 - 85
48	X-RAY DIFFRACTION	48	E	86 - 91
49	X-RAY DIFFRACTION	49	E	92 - 98
50	X-RAY DIFFRACTION	50	E	99 - 119
51	X-RAY DIFFRACTION	51	F	14 - 35
52	X-RAY DIFFRACTION	52	F	36 - 44
53	X-RAY DIFFRACTION	53	F	45 - 51
54	X-RAY DIFFRACTION	54	F	52 - 57
55	X-RAY DIFFRACTION	55	F	58 - 66
56	X-RAY DIFFRACTION	56	F	67 - 75
57	X-RAY DIFFRACTION	57	F	76 - 81
58	X-RAY DIFFRACTION	58	F	82 - 87
59	X-RAY DIFFRACTION	59	F	88 - 97
60	X-RAY DIFFRACTION	60	F	98 - 119

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