PDB-5efv: The host-recognition device of Staphylococcus aureus phage Phi11

ID or keywords:

Entry

Database: PDB / ID: 5efv

Title

The host-recognition device of Staphylococcus aureus phage Phi11

Components

Phi ETA orf 56-like protein

Keywords

STRUCTURAL PROTEIN / phage adsorption / WTA interaction / caudovirales / Staphylococcus aureus

Function / homology

: / Phi ETA orf 56-like protein

Function and homology information

Biological species

Staphylococcus phage phi11 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.2 Å

Authors

Koc, C. / Kuhner, P. / Xia, G. / Spinelli, S. / Roussel, A. / Cambillau, C. / Stehle, T.

Funding support

Germany, 1items

Citation

Journal: Sci Rep / Year: 2016
Title: Structure of the host-recognition device of Staphylococcus aureus phage 11.
Authors: Koc, C. / Xia, G. / Kuhner, P. / Spinelli, S. / Roussel, A. / Cambillau, C. / Stehle, T.

History

Deposition	Oct 26, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	May 25, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jun 22, 2016	Group: Database references
Revision 1.2	May 8, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5efv.cif.gz	795 KB	Display	PDBx/mmCIF format
PDB format	pdb5efv.ent.gz	657.5 KB	Display	PDB format
PDBx/mmJSON format	5efv.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5efv_validation.pdf.gz	449.1 KB	Display	wwPDB validaton report
Full document	5efv_full_validation.pdf.gz	467.4 KB	Display
Data in XML	5efv_validation.xml.gz	79.7 KB	Display
Data in CIF	5efv_validation.cif.gz	118.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ef/5efv ftp://data.pdbj.org/pub/pdb/validation_reports/ef/5efv	HTTPS FTP

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Related structure data

Similar structure data	5es4-1 5v3b-d 4neh-d 1de4-2 3kfd-d 2a73-d 3k71-4 4lk6-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Phi ETA orf 56-like protein

B: Phi ETA orf 56-like protein

C: Phi ETA orf 56-like protein

hetero molecules

226 kDa, 3 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)	87.060, 89.010, 93.260
Angle α, β, γ (deg.)	93.02, 105.25, 117.58
Int Tables number	1
Space group name H-M	P1

#1: Protein	Phi ETA orf 56-like protein / Minor structural protein Mass: 75179.109 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Details: homotrimer in asu / Source: (gene. exp.) Staphylococcus phage phi11 (virus) / Plasmid: pET28 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q8SDT4
#2: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1446 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.68 Å³/Da / Density % sol: 48 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / Details: PEG, sugar-mix, Tris / PH range: 8.2 - 8.7

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Mar 8, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.2→44.4 Å / Num. obs: 116564 / % possible obs: 97.8 % / Redundancy: 3.6 % / B_iso Wilson estimate: 43.3 Å² / Net I/σ(I): 14.9
Reflection shell	Resolution: 2.2→2.2787 Å / % possible all: 97

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Processing

Software

Name	Version	Classification
BUSTER	2.10.2	refinement
XDS		data reduction
XDS		data scaling
SHARP		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2.2→44.4 Å / Cor.coef. F_o:F_c: 0.9446 / Cor.coef. F_o:F_c free: 0.9289 / SU R Cruickshank DPI: 0.223 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.226 / SU R_free Blow DPI: 0.176 / SU R_free Cruickshank DPI: 0.177

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2106	5827	5 %	RANDOM
R_work	0.1731	-	-	-
obs	0.1749	116564	97.94 %	-

Displacement parameters

B_iso mean: 51.32 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-6.64 Å²	1.1905 Å²	10.1231 Å²
2-	-	7.2343 Å²	0.9336 Å²
3-	-	-	-0.5943 Å²

Refine analyze

Luzzati coordinate error obs: 0.272 Å

Refinement step

Cycle: LAST / Resolution: 2.2→44.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15324	0	1447	1446	18217

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	15710	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.12	21304	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		5383	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		457	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		2277	HARMONIC	5
X-RAY DIFFRACTION	t_it		15710	HARMONIC	20
X-RAY DIFFRACTION	t_nbd		0	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_omega_torsion	3.61
X-RAY DIFFRACTION	t_other_torsion	18.27
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		1981	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		18242	SEMIHARMONIC	4

LS refinement shell

Resolution: 2.2→2.26 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.2508	425	5 %
R_work	0.2167	8072	-
all	0.2185	8497	-
obs	-	-	97.94 %

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	0.3292	-0.1328	-0.0294	-0.2179	-0.2263	-0.1114	0.0001	-0.0006	-0.0123	0.0067	0.0021	-0.015	0.0072	0.0014	-0.0023	0.0158	-0.0207	0.0223	0.0067	-0.0229	-0.0055	9.4561	-29.0231	39.7181
2	0.0787	-0.0312	0.0113	-0.0449	-0.1033	0.0257	0.0006	0.0084	-0.0009	-0.0081	-0.0025	-0.0013	0.0007	0.0019	0.0019	0.0415	-0.0711	0.0331	-0.0408	-0.0311	-0.0208	-1.001	-28.0266	31.5098
3	1.8132	0.1441	2.2035	0.1317	0.07	1.645	0.0104	-0.0038	0.0117	0.003	0.0187	-0.0446	-0.0236	-0.0479	-0.0291	-0.0919	-0.0271	0.0274	-0.0162	-0.0098	0.0746	17.2562	-3.9184	55.6418
4	0.7942	0.1734	0.6	2.9487	1.1106	2.1654	-0.0261	0.0212	-0.0248	0.0915	0.038	0.0086	-0.0718	-0.0467	-0.0119	0.0216	0.003	-0.0433	-0.0797	-0.0003	0.0081	33.1155	13.0556	58.7809
5	0.2572	-0.0661	0.7201	0.6725	-1.401	0.1486	0.0073	0.0415	0.0014	-0.0173	0.024	-0.1019	-0.0423	0.0378	-0.0313	0.0136	-0.0642	-0.0305	-0.0399	-0.0236	0.0168	42.2623	31.7747	49.1375
6	-0.3914	-0.6019	1.3379	1.6623	-0.3361	1.0602	0.037	0.061	-0.0022	-0.0586	-0.0785	-0.0179	-0.039	-0.031	0.0416	0.0564	-0.0169	-0.0303	-0.0419	-0.0418	-0.0157	27.2834	27.0134	39.2055
7	-0.6667	0.622	0.9364	0.9073	0.7033	0.7548	-0.0125	-0.0486	0.0444	0.0539	0.0306	0.0057	-0.0018	0.0122	-0.0181	0.1183	-0.0137	-0.1107	-0.0193	-0.076	-0.0703	4.2543	17.2943	19.745
8	1.4763	2.5907	-1.8647	3.9157	-0.4675	-0.0096	0.095	-0.1864	-0.075	0.1771	-0.1161	-0.0069	0.1555	-0.2104	0.021	0.0181	-0.1184	-0.1086	0.1301	0.1215	-0.1892	-18.6763	-1.9679	9.0698
9	1.282	0.417	-0.7858	0.3579	-2.753	0.3451	0.0035	-0.0536	-0.0174	0.0903	-0.0676	0.0357	-0.0201	-0.0432	0.0641	0.1269	-0.2254	0.0032	0.0944	0.1638	-0.2476	-23.5029	-8.4016	20.2214
10	-0.6778	1.2883	-1.6048	1.4848	0.1492	0.7305	-0.0075	-0.0152	-0.0013	0.0118	0.008	0.0301	-0.0065	-0.0121	-0.0005	0.0628	-0.1589	0.1049	0.085	0.0926	-0.1172	-28.4382	-4.1971	27.1896
11	2.1604	-2.2542	0.1018	-3.2179	1.3066	3.307	0.0089	-0.0496	0.0464	0.0564	-0.0252	0.0671	-0.0389	0	0.0163	0.0734	-0.1107	0.0882	0.2268	-0.0768	-0.2981	-21.9648	5.9285	30.6185
12	0.1854	-0.0497	-0.1808	-0.0818	0.1407	0.0344	0.003	0.0005	0.0061	-0.0053	-0.0014	0.008	-0.0056	-0.0066	-0.0016	-0.0019	-0.0154	0.0504	0.0377	-0.0451	-0.0269	-25.1696	16.7752	28.222
13	0.1675	0.0485	-0.3176	-0.0295	0.1172	-0.0765	-0.0022	0.0053	0.0047	-0.0021	0.0007	0.0041	-0.007	-0.0027	0.0015	-0.0689	0.0193	0.0681	0.077	-0.048	-0.0025	-26.1973	18.0293	16.127
14	1.6643	0.0882	-2.5069	0.7451	1.4994	0.4183	0.0352	-0.113	0.1026	0.0305	-0.0502	0.0546	-0.0129	-0.0223	0.0151	0.0882	0.0059	0.025	0.1183	-0.1428	-0.2666	-16.8931	17.9881	18.8271
15	-0.0704	0.0447	0.0513	0.0956	0.03	0.1234	-0.0032	0.0018	0.0054	-0.0056	0.0007	0.0029	-0.0012	-0.0036	0.0025	0.0052	-0.0034	0.008	0.019	0.0157	0.0251	-14.0348	18.1094	-0.6201
16	2.1025	0.4462	-1.0942	2.8538	2.098	0.7734	0.0773	-0.1162	0.0094	0.109	-0.0791	-0.0552	-0.0638	-0.0697	0.0018	0.0672	-0.0271	-0.0789	-0.0126	0.04	-0.1839	-8.1748	6.8607	9.2379
17	1.7759	0.0503	-0.0153	-0.2498	-1.3785	-0.54	-0.0511	-0.0348	-0.0169	0.0415	0.0369	0.0401	0.0433	0.0553	0.0143	0.0751	-0.0645	-0.1431	-0.0514	0.0344	0.0108	-4.2827	-15.0065	-8.745
18	1.8916	0.0876	0.1376	1.9388	0.8471	2.4909	0.0861	-0.176	-0.34	0.1328	0.0234	-0.0708	0.1982	-0.0291	-0.1094	-0.02	-0.0423	-0.064	-0.1331	0.0658	0.0198	-14.6389	-17.1412	-17.5523
19	-0.089	-0.0319	1.1658	1.1443	-0.014	1.2752	-0.0169	0.0022	-0.0776	-0.0056	0.0054	0.022	0.0652	0.0437	0.0115	-0.0001	-0.0134	-0.0553	-0.1075	-0.0219	0.0979	-20.3786	-27.9276	-32.5319
20	1.0987	-0.6551	1.4041	2.6938	0.456	1.8031	0.0316	0.0681	-0.333	-0.157	0.0068	0.1735	0.2467	0.026	-0.0384	0.0792	-0.0028	-0.1463	-0.1688	-0.084	-0.0175	-25.7123	-26.6653	-43.4026
21	1.7421	0.1133	-0.5373	1.4856	-0.0814	0.5201	-0.0432	-0.0312	-0.0014	0.0393	0.0306	0.0966	0.0821	-0.1275	0.0127	-0.1664	-0.0582	-0.0544	-0.0955	0.0493	0.2466	-10.056	-22.7967	45.1225
22	0.5069	0.4715	-0.0437	0.4434	-0.1727	-0.2096	0.0294	-0.0418	0.0378	-0.0158	-0.0129	0.0207	-0.01	-0.0022	-0.0166	-0.0946	0.0014	-0.0312	-0.0733	0.0016	0.1704	5.1065	-1.2971	52.3567
23	-0.2744	-0.6764	0.9996	0.4789	-0.5956	2.1134	-0.0051	-0.0189	-0.0521	0.0449	-0.0736	0.0006	0.0338	-0.08	0.0787	-0.0483	-0.0137	-0.0043	-0.0548	-0.0148	0.0495	26.9181	-0.663	61.8207
24	0.98	0.2091	0.3161	1.5188	1.2638	2.2993	-0.0394	-0.0154	-0.0377	0.1578	0.0151	-0.0888	-0.0299	-0.0558	0.0243	0.0233	-0.0141	-0.0596	-0.0477	-0.0519	0.0343	39.97	18.0694	61.358
25	0.5756	-1.6842	0.5724	1.2888	0.8849	0.954	0.0406	0.0162	-0.0033	-0.1199	-0.0233	0.0404	-0.0088	0.0658	-0.0174	0.0391	-0.0277	-0.0126	-0.0307	-0.0286	-0.0251	34.1994	18.418	38.3353
26	-0.2629	-0.2093	0.7872	0.0559	-0.0776	0.7887	-0.0054	-0.0531	-0.0196	0.0858	0.0055	-0.0079	0.0128	0.0142	-0.0001	0.1308	0.0251	-0.1408	-0.0583	-0.0302	-0.0362	20.9941	15.8276	10.2153
27	1.5555	-0.0641	1.1066	2.8042	0.7022	2.48	0.0242	0.0863	-0.0624	0.0702	0.0682	0.0187	-0.0564	-0.0607	-0.0924	-0.0022	0.0237	-0.0045	-0.0812	-0.006	0.0015	3.6744	20.0781	-11.9495
28	2.1774	-0.0133	0.8188	3.6016	-0.2968	0.996	-0.1173	0.1148	0.2447	0.0729	0.049	0.0675	-0.1481	0.003	0.0683	-0.0201	0.0467	-0.0137	-0.095	0.0129	0.0029	0.9009	31.6821	-14.6697
29	0.8229	-0.619	-0.024	0.1055	-0.4056	-0.1487	-0.0045	0.018	0.0027	-0.0023	-0.0084	-0.0004	-0.0116	-0.0121	0.0129	0.0469	0.0956	-0.0322	-0.1062	0.0116	0.0615	-5.7557	36.9431	-18.703
30	2.7493	0.7856	-0.8029	1.1334	-1.3958	2.4349	-0.1455	0.0586	0.2868	0.1337	-0.0349	-0.16	-0.2691	0.0788	0.1804	0.0555	-0.0243	-0.074	-0.2547	-0.013	0.0883	16.3651	40.1442	-10.6924
31	-0.0908	0.0152	0.2071	0.5146	-0.2183	0.1991	0.0017	-0.0041	-0.001	0.002	0.0004	0.0066	0.0008	-0.0068	-0.0021	-0.0243	0.0158	0.0298	0.0325	-0.0036	0.0477	22.0205	24.6333	-18.6844
32	3.234	-1.6352	0.0092	2.4624	-3.7195	-0.8245	-0.0412	0.0785	-0.018	0.055	-0.006	-0.1188	-0.0602	0.0855	0.0471	-0.0832	-0.0823	-0.0642	-0.09	-0.0497	0.0526	23.4918	24.061	-9.0953
33	0.6639	-0.2111	-0.6783	0.162	0.0827	0.0294	-0.0013	0.0194	0.0001	-0.0103	-0.0001	-0.0102	0.011	-0.0012	0.0014	0.0965	-0.0077	0.0419	-0.1235	0.012	0.0441	15.7706	8.9853	-16.6228
34	1.36	1.1363	0.4575	0.8455	0.2992	0.6783	0.0851	-0.0483	0.0109	0.0588	0.0389	-0.0081	-0.057	-0.0811	-0.124	0.051	0.0525	-0.0862	-0.0973	-0.0091	-0.0101	5.0203	13.307	-5.1243
35	1.0205	-0.2676	0.1666	-0.5056	-0.6792	-0.2164	-0.0188	0.0014	0.0054	0.0424	0.0212	-0.016	0.0162	0.003	-0.0025	-0.0159	0.0218	0.0488	0.0094	0.0239	0.0458	-24.0637	13.1607	-14.6726
36	2.2135	0.5302	0.4657	2.295	-0.6954	1.159	-0.039	-0.0891	0.0734	0.2042	0.0242	-0.0442	-0.0775	-0.1547	0.0148	-0.0251	-0.001	-0.0265	-0.0389	0.0208	-0.008	-21.7734	4.3621	-19.6185
37	0.5375	-0.8366	0.9388	0.7167	1.085	1.0048	-0.0064	0.0291	0.0253	-0.0017	-0.0009	-0.0254	-0.03	-0.0256	0.0072	-0.0481	0.0054	-0.0487	-0.0274	0.0419	0.029	-20.1903	2.6337	-26.9422
38	0.7358	0.0663	-0.3753	-0.3174	1.3365	0.3063	-0.0064	-0.0065	0.003	0.0056	-0.0029	0.0643	0.0017	-0.0238	0.0093	-0.0736	-0.0163	-0.0407	0.0079	0.0463	0.0705	-37.4214	-0.7481	-32.7159
39	1.0686	-0.2043	0.3548	-0.6384	1.0508	0.6042	0.0087	0.0195	-0.0358	-0.052	-0.0279	0.1309	0.0226	-0.0579	0.0192	-0.0607	-0.084	-0.1383	-0.0152	0.0393	0.0936	-40.3621	-6.8645	-35.6442
40	1.7301	-0.5965	0.0918	-0.7093	0.8476	2.6342	0.1229	0.1924	-0.1814	-0.2378	-0.0178	0.1876	0.0418	-0.0685	-0.1051	-0.0356	-0.0148	-0.1741	-0.0699	-0.016	0.0308	-35.7137	-10.4886	-44.335
41	-0.4486	0.2162	1.4278	0.693	-1.1707	0.7452	0.0083	0.0388	0.0015	-0.0304	-0.0144	0.0319	-0.0254	-0.0366	0.0061	0.0799	-0.1139	-0.1746	-0.091	0.0309	-0.0027	-12.7115	-22.3472	32.024
42	1.9284	0.1658	1.2366	1.0047	-1.0372	0.2972	0.0078	-0.0562	0.1838	-0.2604	0.1442	0.0546	0.128	-0.0242	-0.152	-0.0098	-0.0994	0.0211	-0.0167	0.0569	-0.0268	9.3378	-7.818	44.9823
43	1.4266	-0.2277	-0.3937	2.1852	-0.5447	1.5315	-0.0547	-0.1129	-0.0847	0.2192	-0.0654	0.1371	-0.1893	-0.0826	0.1201	0.0144	0.0311	-0.0266	-0.0546	-0.0785	-0.0635	27.1485	18.6725	64.6246
44	1.1812	-1.226	-0.0653	1.7594	-0.5631	1.1647	0.0589	0.1075	0.0076	-0.0533	-0.0394	0.0566	-0.0628	-0.0794	-0.0195	0.0079	0.0103	-0.0142	-0.0253	-0.0291	-0.0244	26.0415	18.4962	46.9829
45	-1.3078	-0.354	1.7206	0.9354	0.1694	2.0269	-0.0385	-0.0367	0.0394	0.0113	0.0137	-0.0142	0.0317	-0.006	0.0247	0.1441	0.055	-0.0843	-0.064	-0.0786	-0.0667	15.3384	1.9617	21.5263
46	1.6675	-0.9854	1.057	3.0747	-0.2147	3.0519	0.0675	-0.1246	0.0137	-0.0573	0.0091	-0.0433	0.1182	-0.0725	-0.0766	0.0406	0.0166	-0.0883	-0.0991	-0.0292	-0.0271	12.8358	-9.688	-3.0704
47	0.0674	-0.6776	2.1966	-0.1943	0.0086	1.7941	0.0121	-0.0171	-0.0012	-0.0124	-0.0131	0.0198	0.0256	0.0141	0.001	0.2187	0.0526	-0.1233	-0.1945	-0.0398	-0.0156	18.5747	-20.9052	-10.0903
48	3.1415	-1.9055	-0.0414	0.7566	-0.3638	1.2587	0.0514	-0.1134	0.0859	-0.1248	-0.0426	-0.1055	0.2194	0.1842	-0.0088	0.0924	0.0332	-0.0861	-0.1217	-0.0394	-0.0343	25.2881	-14.6282	-9.2441
49	0.6611	-0.757	-0.1999	-0.4707	0.9872	0.3655	-0.0001	0.0082	0.008	-0.026	-0.0046	-0.0308	0.0073	0.0195	0.0046	0.0368	0.105	0.0139	-0.0576	-0.0342	0.0137	33.3666	-18.4919	-13.9139
50	1.1973	-1.5604	0.3154	0.423	0.0281	2.2466	-0.1302	-0.1342	-0.0671	0.1783	0.0772	-0.1431	0.269	0.4472	0.053	0.0178	0.1294	-0.1311	-0.046	-0.0024	-0.0727	30.9757	-22.212	7.0965
51	0.7421	-0.8357	-1.2013	3.59	-0.214	2.2751	-0.0805	-0.0976	-0.0403	0.0883	0.0939	0.054	0.1266	0.0269	-0.0134	0.1363	0.0861	-0.1087	-0.0913	0.0404	-0.1282	16.2439	-19.1782	13.1287
52	0.1339	0.0174	-0.1544	-0.0096	0.0052	0.0184	-0.0019	-0.0005	0.0002	0.0018	0.0015	0.0014	0.001	-0.0014	0.0005	0.0144	-0.0117	0.0099	0.0168	0.0005	0.025	-1.781	-14.7775	5.3572
53	0.8235	-1.2881	0.4981	0.8454	-0.4508	2.4063	-0.0136	-0.0365	0.0465	0.0095	0.0254	-0.0433	-0.0021	0.0203	-0.0117	0.1159	0.0111	-0.131	-0.1034	-0.0172	-0.0877	16.4241	-6.7869	5.4555
54	-0.283	0.1344	0.303	0.292	-0.3794	0.0043	-0.0071	0.0002	-0.0171	0.0135	-0.0049	0.019	0.0066	-0.0096	0.012	0.0732	-0.014	-0.1017	-0.0317	0.0452	0.0009	2.7783	-20.433	-4.8295
55	1.5206	-0.8989	0.0143	-0.0657	0.1579	0.1744	-0.0113	-0.0422	0.0444	0.0581	0.039	0.0991	-0.0647	-0.0413	-0.0277	0.1283	0.0223	-0.1092	-0.0902	-0.0261	-0.0393	9.0026	-1.3859	3.283
56	-0.2869	0.2418	0.0831	0.3937	-0.3559	0.0439	-0.0161	0.0137	0.0223	0.0357	-0.0013	-0.228	-0.0603	0.0725	0.0174	-0.0801	0.0228	-0.0807	-0.0856	-0.0541	0.2117	3.5155	2.2831	-25.5046
57	1.8266	0.1233	0.3419	0.9053	0.1004	1.4947	-0.0558	0.1323	0.0495	-0.033	0.0425	-0.4137	0.1082	0.0688	0.0133	-0.0831	0.0019	0.0029	-0.0736	0.0087	0.0769	-2.8112	-5.7585	-31.365
58	-0.3634	0.4958	-0.1597	1.1666	0.4593	1.2759	-0.002	0.0401	0.0163	-0.0437	0.0024	-0.0046	0.026	0.034	-0.0004	0.0163	0.0437	0.0823	0.0673	0.0925	-0.063	-10.477	-3.1647	-48.1945
59	-0.0141	0.4532	0.7161	0.645	-0.6067	1.1249	0.02	0.1414	-0.0046	-0.1212	-0.0211	-0.0285	-0.0324	-0.0129	0.0011	0.124	0.0305	-0.0031	0.0733	0.04	-0.1795	-16.6856	-5.6193	-54.2225
60	0.0598	1.4807	-0.7367	1.5065	0.3514	0.7304	-0.0312	0.1164	-0.0715	-0.137	-0.0696	-0.0569	0.0846	0.0037	0.1008	0.0869	0.0462	-0.0678	0.0189	-0.0412	-0.16	-22.3896	-12.7612	-52.7973

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{A\|-1 - A\|5}
2	X-RAY DIFFRACTION	2	{A\|6 - A\|9}
3	X-RAY DIFFRACTION	3	{A\|40 - A\|58}
4	X-RAY DIFFRACTION	4	{A\|59 - A\|88}
5	X-RAY DIFFRACTION	5	{A\|89 - A\|108}
6	X-RAY DIFFRACTION	6	{A\|109 - A\|129}
7	X-RAY DIFFRACTION	7	{A\|130 - A\|151}
8	X-RAY DIFFRACTION	8	{A\|152 - A\|215}
9	X-RAY DIFFRACTION	9	{A\|216 - A\|248}
10	X-RAY DIFFRACTION	10	{A\|249 - A\|269}
11	X-RAY DIFFRACTION	11	{A\|270 - A\|314}
12	X-RAY DIFFRACTION	12	{A\|315 - A\|320}
13	X-RAY DIFFRACTION	13	{A\|321 - A\|330}
14	X-RAY DIFFRACTION	14	{A\|331 - A\|371}
15	X-RAY DIFFRACTION	15	{A\|372 - A\|384}
16	X-RAY DIFFRACTION	16	{A\|385 - A\|437}
17	X-RAY DIFFRACTION	17	{A\|438 - A\|455}
18	X-RAY DIFFRACTION	18	{A\|456 - A\|544}
19	X-RAY DIFFRACTION	19	{A\|545 - A\|565}
20	X-RAY DIFFRACTION	20	{A\|566 - A\|636}
21	X-RAY DIFFRACTION	21	{B\|2 - B\|35}
22	X-RAY DIFFRACTION	22	{B\|36 - B\|47}
23	X-RAY DIFFRACTION	23	{B\|48 - B\|76}
24	X-RAY DIFFRACTION	24	{B\|77 - B\|108}
25	X-RAY DIFFRACTION	25	{B\|109 - B\|129}
26	X-RAY DIFFRACTION	26	{B\|130 - B\|150}
27	X-RAY DIFFRACTION	27	{B\|151 - B\|182}
28	X-RAY DIFFRACTION	28	{B\|183 - B\|242}
29	X-RAY DIFFRACTION	29	{B\|243 - B\|252}
30	X-RAY DIFFRACTION	30	{B\|253 - B\|325}
31	X-RAY DIFFRACTION	31	{B\|326 - B\|330}
32	X-RAY DIFFRACTION	32	{B\|331 - B\|372}
33	X-RAY DIFFRACTION	33	{B\|373 - B\|388}
34	X-RAY DIFFRACTION	34	{B\|389 - B\|448}
35	X-RAY DIFFRACTION	35	{B\|449 - B\|456}
36	X-RAY DIFFRACTION	36	{B\|457 - B\|515}
37	X-RAY DIFFRACTION	37	{B\|516 - B\|544}
38	X-RAY DIFFRACTION	38	{B\|545 - B\|559}
39	X-RAY DIFFRACTION	39	{B\|560 - B\|578}
40	X-RAY DIFFRACTION	40	{B\|579 - B\|636}
41	X-RAY DIFFRACTION	41	{C\|3 - C\|22}
42	X-RAY DIFFRACTION	42	{C\|23 - C\|56}
43	X-RAY DIFFRACTION	43	{C\|57 - C\|104}
44	X-RAY DIFFRACTION	44	{C\|105 - C\|129}
45	X-RAY DIFFRACTION	45	{C\|130 - C\|148}
46	X-RAY DIFFRACTION	46	{C\|149 - C\|176}
47	X-RAY DIFFRACTION	47	{C\|177 - C\|187}
48	X-RAY DIFFRACTION	48	{C\|188 - C\|245}
49	X-RAY DIFFRACTION	49	{C\|246 - C\|256}
50	X-RAY DIFFRACTION	50	{C\|257 - C\|328}
51	X-RAY DIFFRACTION	51	{C\|329 - C\|372}
52	X-RAY DIFFRACTION	52	{C\|373 - C\|384}
53	X-RAY DIFFRACTION	53	{C\|385 - C\|407}
54	X-RAY DIFFRACTION	54	{C\|408 - C\|416}
55	X-RAY DIFFRACTION	55	{C\|417 - C\|437}
56	X-RAY DIFFRACTION	56	{C\|438 - C\|473}
57	X-RAY DIFFRACTION	57	{C\|474 - C\|541}
58	X-RAY DIFFRACTION	58	{C\|542 - C\|560}
59	X-RAY DIFFRACTION	59	{C\|561 - C\|594}
60	X-RAY DIFFRACTION	60	{C\|595 - C\|636}

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