PDB-4e5s: Crystal structure of MccFlike protein (BA_5613) from Bacillus ant...

ID or keywords:

Entry

Database: PDB / ID: 4e5s

Title

Crystal structure of MccFlike protein (BA_5613) from Bacillus anthracis str. Ames

Components

MccFlike protein (BA_5613)

Keywords

HYDROLASE / MccF-like /

Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / Serine peptidase S66 / MccF-like function

Function / homology

Function and homology information

hydrolase activity
Similarity search - Function

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.952 Å

Authors

Nocek, B. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal structure of MccFlike protein (BA_5613) from Bacillus anthracis str. Ames
Authors: Nocek, B. / Tikhonov, A. / Severinov, K. / Anderson, W.F. / Joachimiak, A.

History

Deposition	Mar 14, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 18, 2012	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4e5s.cif.gz	527.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4e5s.ent.gz	455.3 KB	Display	PDB format
PDBx/mmJSON format	4e5s.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/e5/4e5s ftp://data.pdbj.org/pub/pdb/validation_reports/e5/4e5s	HTTPS FTP

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Related structure data

Related structure data	3gjz 3tyx
Similar structure data	5fd8-d 3lk6-4 3l6r-1 4q3o-1 3nvd-2 3tyx-d 4h1h-d 6j7c-1 6mgk-4 3nvd-1 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
Other databases	TargetTrack: CSGID-IDP91764

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: MccFlike protein (BA_5613)

B: MccFlike protein (BA_5613)

C: MccFlike protein (BA_5613)

D: MccFlike protein (BA_5613)

hetero molecules

149 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: MccFlike protein (BA_5613)

B: MccFlike protein (BA_5613)

hetero molecules

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

2

C: MccFlike protein (BA_5613)

D: MccFlike protein (BA_5613)

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

Unit cell

Length a, b, c (Å)	74.585, 85.804, 125.148
Angle α, β, γ (deg.)	90.00, 92.00, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	MccFlike protein (BA_5613) Mass: 37332.164 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Strain: Ames / Gene: BA_5613, BAS5215, GBAA_5613 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q81JT5, UniProt: A0A6L8PVW7*PLUS, Hydrolases; Acting on peptide bonds (peptidases); Serine endopeptidases
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 931 / 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: 2.68 Å³/Da / Density % sol: 54.11 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 25% PEG 3350, 0.1 M TRIS, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jan 29, 2012 / Details: mirrors
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 1.95→35 Å / Num. all: 114000 / Num. obs: 113744 / % possible obs: 99.5 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 4.1 % / B_iso Wilson estimate: 31 Å² / R_merge(I) obs: 0.075 / Net I/σ(I): 17
Reflection shell	Resolution: 1.95→1.98 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
SHELX	SUITE	model building
CCP$		model building
MOLREP		phasing
PHENIX	(phenix.refine: 1.7.3_928)/REFMAC	refinement
HKL-3000		data reduction
HKL-3000		data scaling
SHELX	SUITE	phasing
CCP$		phasing

Refinement

Method to determine structure:

SAD / Resolution: 1.952→32.518 Å / SU ML: 0.22 / σ(F): 1.36 / σ(I): 0 / Phase error: 22.03 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2021	4960	5.05 %	random
R_work	0.153	-	-	-
all	0.16	-	-	-
obs	0.1555	98632	68.51 %	-

Solvent computation

Shrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 39.029 Å² / k_sol: 0.323 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.5277 Å²	-0 Å²	2.8035 Å²
2-	-	-3.7935 Å²	-0 Å²
3-	-	-	-0.7341 Å²

Refinement step

Cycle: LAST / Resolution: 1.952→32.518 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10235	0	6	931	11172

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.019	10521
X-RAY DIFFRACTION	f_angle_d	1.81	14266
X-RAY DIFFRACTION	f_dihedral_angle_d	14.202	3840
X-RAY DIFFRACTION	f_chiral_restr	0.136	1642
X-RAY DIFFRACTION	f_plane_restr	0.008	1818

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 (%)
1.9518-1.974	0.2578	54	0.1981	1096	X-RAY DIFFRACTION	15
1.974-1.9972	0.2166	59	0.2061	1365	X-RAY DIFFRACTION	19
1.9972-2.0215	0.2445	88	0.2063	1497	X-RAY DIFFRACTION	21
2.0215-2.0471	0.2709	90	0.2024	1821	X-RAY DIFFRACTION	26
2.0471-2.0741	0.247	126	0.2142	2101	X-RAY DIFFRACTION	29
2.0741-2.1025	0.2673	141	0.2096	2468	X-RAY DIFFRACTION	35
2.1025-2.1325	0.2341	153	0.2083	2792	X-RAY DIFFRACTION	39
2.1325-2.1643	0.2293	177	0.1922	3145	X-RAY DIFFRACTION	44
2.1643-2.1981	0.2559	157	0.1898	3599	X-RAY DIFFRACTION	49
2.1981-2.2342	0.2091	211	0.1855	3861	X-RAY DIFFRACTION	55
2.2342-2.2727	0.2272	217	0.1837	4263	X-RAY DIFFRACTION	60
2.2727-2.314	0.2394	260	0.1817	4450	X-RAY DIFFRACTION	63
2.314-2.3585	0.2317	285	0.1682	4785	X-RAY DIFFRACTION	68
2.3585-2.4066	0.2225	260	0.1657	5144	X-RAY DIFFRACTION	72
2.4066-2.4589	0.2173	334	0.1578	5351	X-RAY DIFFRACTION	76
2.4589-2.5161	0.2117	327	0.1642	5637	X-RAY DIFFRACTION	79
2.5161-2.579	0.2178	311	0.1602	5992	X-RAY DIFFRACTION	84
2.579-2.6487	0.2078	319	0.1628	6288	X-RAY DIFFRACTION	88
2.6487-2.7266	0.2058	335	0.1627	6490	X-RAY DIFFRACTION	91
2.7266-2.8146	0.2086	338	0.1708	6581	X-RAY DIFFRACTION	93
2.8146-2.9151	0.229	325	0.1734	6919	X-RAY DIFFRACTION	95
2.9151-3.0317	0.2413	400	0.1668	6795	X-RAY DIFFRACTION	97
3.0317-3.1696	0.2184	360	0.1629	7033	X-RAY DIFFRACTION	98
3.1696-3.3366	0.1935	351	0.149	6958	X-RAY DIFFRACTION	98
3.3366-3.5454	0.1986	387	0.1388	6924	X-RAY DIFFRACTION	97
3.5454-3.8187	0.1876	347	0.13	6856	X-RAY DIFFRACTION	96
3.8187-4.2023	0.1809	393	0.1215	6838	X-RAY DIFFRACTION	96
4.2023-4.8087	0.1599	352	0.1165	6741	X-RAY DIFFRACTION	95
4.8087-6.0521	0.1744	354	0.1341	6801	X-RAY DIFFRACTION	95
6.0521-32.5225	0.1909	286	0.1716	6061	X-RAY DIFFRACTION	84

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	0.0582	0.0319	-0.0033	0.04	-0.0525	0.1091	-0.0722	-0.0095	-0.088	-0.0141	-0.1065	-0.1257	0.0445	0.0133	-0.0104	0.1284	-0.0579	0.0467	0.2014	-0.0449	0.2149	-4.6034	-19.3329	80.2741
2	0.0209	0.0255	-0.0288	0.0356	-0.0299	0.0365	0.0849	-0.0491	0.2131	0.1578	-0.071	0.0836	0.0019	0.0484	0.0007	0.129	-0.0499	-0.0061	0.221	-0.048	0.1925	-5.0778	-8.5257	83.0373
3	0.0696	0.0314	-0.0159	0.2866	0.2226	0.1991	-0.0129	-0.2044	-0.0788	0.1276	-0.1891	-0.0794	0.096	0.0384	-0.1804	0.0909	-0.0335	-0.04	0.2153	0.073	0.16	4.7577	-18.9671	82.638
4	0.2599	0.0022	-0.1448	0.0699	-0.0053	0.0817	-0.0475	-0.1206	0.0088	0.1113	-0.0332	-0.0845	-0.0023	0.042	-0.0535	0.0814	0.0063	-0.0152	0.2249	0.0163	0.208	1.0592	-19.9661	74.2727
5	0.0263	0.0242	-0.0199	0.0244	-0.0531	0.2482	-0.0443	0.0569	0.1076	-0.0191	0.1009	-0.0046	-0.057	-0.2014	-0.002	0.0573	-0.0351	0.0007	0.2752	0.0378	0.2339	-13.6474	-16.656	68.4307
6	0.0309	-0.016	-0.021	0.0081	0.0112	0.0181	-0.0873	0.1681	0.024	0.0434	0.0369	0.031	0.0804	-0.0855	-0.0001	0.1824	-0.0433	0.0183	0.3183	0.0313	0.2486	-11.2423	-15.0093	61.2317
7	0.0035	-0	0.0042	0.0034	-0.0037	0.0109	-0.0026	0.013	0.0163	-0.0025	-0.019	-0.0027	-0.0327	0.0071	-0.0006	0.3951	0.1685	0.1607	0.3295	0.0162	0.4784	-12.1647	2.4133	70.2576
8	0.0797	0.0705	-0.1067	0.0603	-0.0953	0.1515	0.0117	0.1506	-0.0258	-0.0301	0.249	0.0874	-0.0707	-0.1223	0.028	0.3011	-0.1004	-0.017	0.4557	-0.0105	0.2542	-7.752	-12.7942	52.3144
9	0.0017	0.0031	-0.0005	0.0046	-0.0146	0.034	-0.0665	0.0726	-0.1114	-0.1024	-0.0547	-0.104	0.108	0.0296	-0.0008	0.1224	-0.0452	0.0044	0.1795	-0.0124	0.2476	10.8542	-20.9195	64.9298
10	0.01	-0.0018	0.0074	0.0002	-0.0007	0.0062	-0.1051	0.0447	0.0063	0.0127	-0.0594	-0.0326	-0.042	-0.0115	-0.0002	0.1659	-0.0535	0.0134	0.1726	-0.0455	0.2275	4.9711	-20.5345	59.8746
11	0.0621	-0.0197	-0.0733	0.132	-0.2013	0.5115	-0.1173	0.1606	-0.0793	-0.0722	0.0017	-0.0033	0.0837	-0.1018	-0.0226	0.1067	-0.058	-0.0197	0.1658	-0.0095	0.1912	11.6154	-9.4089	56.7556
12	0.1174	0.0414	0.1887	0.014	0.0632	0.3127	-0.1279	0.1349	0.0169	-0.0435	-0.0127	-0.0484	0.0865	-0.1297	-0.0705	0.1439	-0.0586	0.0799	0.1745	0.0086	0.2702	6.4255	-17.828	56.0284
13	0.0061	-0.0014	-0.0007	0.0075	0.002	0.0098	-0.0088	0.0022	-0.0012	0.0205	0.0158	-0.0176	-0.0444	-0.0265	0	0.3383	-0.1306	-0.0484	0.3505	0.0497	0.256	3.6573	-7.8993	47.0507
14	0.2229	0.143	-0.0927	0.1767	-0.0444	0.062	-0.1714	0.1383	-0.1157	-0.2093	0.1177	-0.0366	0.0589	-0.0755	-0.1164	0.0333	-0.1526	0.0521	0.3092	-0.0576	0.183	1.1061	-19.8874	55.8803
15	0.0138	-0.0085	0.0007	0.0107	0.0012	0.0005	-0.0496	0.0955	-0.0228	-0.0473	-0.0037	0.034	0.0097	-0.0189	-0.0123	0.1903	-0.1277	-0.016	0.3742	-0.0776	0.3173	-6.4805	-26.9019	55.172
16	0.0026	-0.0022	0.0002	0.0018	-0.0004	0.0052	0.0088	-0.0137	-0.1167	0.0061	0.03	-0.0099	0.0557	0.0387	-0.0001	0.1716	0.063	0.0377	0.3293	0.1208	0.3615	45.1726	-1.7141	53.1684
17	0.0065	0.0069	0.0026	0.0204	-0.0171	0.0231	-0.0164	0.0536	0.0352	-0.138	0.0107	-0.0492	-0.1043	0.0241	0	0.143	-0.0054	-0.0135	0.1818	0.0587	0.1627	26.9925	7.1164	44.1837
18	0.0009	-0.0006	0.0005	0.0025	-0.0016	0.0011	-0.0126	0.0131	0.0425	-0.0018	-0.0069	-0.0116	-0.0251	0.0117	0.0001	0.1333	-0.0621	0.0443	0.2542	0.0638	0.3112	35.696	15.614	46.4789
19	0.0038	0.0155	-0.0158	0.0391	-0.0536	0.0702	-0.0709	0.1784	-0.1062	-0.326	0.0441	-0.0481	0.1036	-0.0485	0.0028	0.1789	-0.0297	0.0325	0.2001	0.0277	0.2114	28.6977	-2.1999	42.8502
20	0.0103	0.0038	-0.0064	0.0218	-0.017	0.0133	-0.0506	0.0239	-0.0369	-0.0632	-0.1	-0.1312	0.1604	-0.0692	0.0001	0.1637	0.0069	0.0693	0.1607	0.0043	0.2392	27.2179	-12.1491	50.2794
21	0.1003	-0.0221	0.0245	0.0684	0.017	0.1534	-0.0666	0.0032	-0.055	-0.0852	-0.0963	-0.1472	-0.0025	0.0872	-0.1109	0.0913	0.0213	-0.0038	0.1704	0.0637	0.2053	32.5003	-3.3592	54.7467
22	0.1289	0.0244	0.0165	0.008	0.002	0.1959	-0.0372	-0.0409	0.0115	0.0364	-0.1276	-0.127	-0.0589	0.046	-0.2471	-0.1186	-0.0476	-0.142	0.217	0.0519	0.3164	32.4759	12.6345	60.4307
23	-0.0004	0.0015	0.0013	0.0099	0.0047	0.002	0.059	0.0289	0.1098	-0.0169	0.0472	-0.0152	-0.0691	-0.0551	0.0003	0.1818	0.0165	-0.0442	0.1878	0.0427	0.3464	22.1211	21.1317	61.4474
24	0.0633	-0.0128	-0.0739	0.0036	0.0167	0.0885	0.0417	-0.0163	0.018	0.014	0.0361	-0.0618	-0.0167	0.0692	0.0171	0.1936	-0.0507	-0.117	0.2956	-0.0065	0.2659	30.9057	5.3506	80.2759
25	0.0741	0.0355	-0.0439	0.0607	-0.0371	0.0363	-0.0965	-0.0922	-0.0068	0.0054	-0.1168	-0.1161	0.0401	0.0032	-0.4039	-0.2273	0.1167	-0.116	0.1614	0.063	0.2252	28.0696	-8.801	66.4306
26	0.0028	0.0055	-0.0025	0.0107	0.0005	0.0094	0.0023	0.0166	-0.0332	-0.0086	0.0022	-0.0473	-0.0298	0.0446	0.0055	0.005	-0.0293	-0.0902	0.2316	0.0515	0.2306	16.0681	-4.5448	70.8722
27	0.0311	0.0041	-0.0067	0.0317	-0.0244	0.1181	0.0049	-0.02	-0.0126	-0.0039	0.0131	0.068	-0.0462	-0.0442	0.0255	0.0761	-0.0031	-0.0979	0.1778	0.0845	0.2603	24.4237	-2.0429	72.7194
28	0.004	0.0015	-0.0012	0.0013	-0.0021	0.0033	0.0006	-0.025	0.0151	0.0209	-0.0184	0.0374	-0.0417	-0.0281	-0.0001	0.1531	-0.0338	-0.0778	0.3196	-0.0371	0.2796	18.4642	1.8219	80.9043
29	0.004	-0.0006	0.0026	-0.0017	-0.0016	-0.0004	-0.0397	-0.0838	0.015	0.0053	-0.0275	-0.0336	-0.0273	-0.0125	-0.2228	-0.0146	0.02	-0.1723	0.1845	0.068	0.2134	29.3555	1.3741	70.632
30	0.0615	0.015	0.0077	0.007	-0.0035	0.0087	-0.0035	-0.046	0.0533	-0.0019	-0.0579	-0.0151	-0.0019	0.0201	-0.0721	0.0118	-0.0617	-0.1861	0.3267	0.1087	0.2699	39.3012	2.4805	74.0357
31	0.0165	0.0087	0.0045	0.0088	-0.0055	0.0109	0.0075	0.0366	0.0838	0.0342	0.058	0.0484	-0.0796	0.0296	0.0002	0.1677	-0.0047	0.0329	0.1765	-0.0272	0.2093	-32.9273	-5.9495	89.3182
32	0.0146	-0.0282	0.0005	0.0656	-0.0053	0.0014	-0.1077	0.1175	-0.1057	0.2288	0.1014	-0.1614	0.0798	0.0017	-0.0013	0.2016	0.0077	-0.0306	0.1502	-0.0642	0.1609	-17.4459	-18.2406	98.4059
33	0.0348	0.0124	-0.0196	0.0318	0.0007	0.011	-0.1039	-0.0325	-0.0458	0.2912	0.0286	-0.1696	0.0261	0.0635	-0.0165	0.3026	-0.0243	-0.0666	0.2256	-0.0593	0.2065	-16.6524	-14.2966	101.0468
34	0.0098	-0.0257	-0.0027	0.1277	0.0358	0.0125	0.0397	0.0427	-0.0242	0.206	0.0533	-0.1056	-0.119	0.136	0.0492	0.3519	-0.0794	-0.0281	0.1039	-0.0611	0.0807	-23.251	-4.6858	102.4171
35	0.0125	0.0107	0.0121	0.0063	0.0077	0.0253	0.0138	0.0246	0.0757	0.1975	0.0303	-0.0533	-0.0605	0.0607	-0.0001	0.2525	-0.0366	0.024	0.1615	-0.0117	0.1223	-31.144	-8.9137	100.9831
36	0.0472	0.0106	-0.0142	0.0343	0.0136	0.117	-0.0704	0.0754	-0.1393	0.0653	0.02	-0.0719	0.1978	-0.0598	-0.0063	0.1487	-0.0085	-0.0094	0.1641	-0.0033	0.1305	-31.4113	-22.6151	91.5549
37	0.0095	-0.001	-0.0034	0.003	-0.0022	0.0043	0.0299	0.0365	-0.0712	-0.0111	-0.0376	0.0469	0.0366	-0.1	-0.0002	0.2189	-0.0327	0.0389	0.1721	0.0086	0.2498	-43.6435	-24.2071	91.3807
38	0.0025	0.0014	0.0004	0.0015	-0.0034	0.0058	-0.0376	-0.0478	-0.053	0.0617	-0.029	-0.1493	0.0872	0.03	-0.0001	0.3684	0.0047	0.0074	0.1801	-0.0166	0.2484	-26.8169	-34.6464	102.0866
39	0.0045	0.0063	0.0047	0.0084	0.0051	0.008	0.0066	-0.0107	-0.0377	0.0073	-0.0118	0.0522	0.0361	-0.1114	-0.0002	0.3814	-0.0274	0.1721	0.2258	0.0222	0.3932	-48.2059	-29.2275	101.4961
40	0.0417	0.0258	-0.0756	0.0129	-0.039	0.1397	0.0595	-0.0351	0.0395	0.2802	-0.0141	0.1087	-0.007	0.0387	0.0019	0.4754	0.0569	0.1195	0.1506	0.0163	0.2154	-41.2813	-10.4149	109.0608
41	0.0098	0.0068	-0.003	0.0049	-0.0011	0.0024	0.0159	0.0066	0.0197	0.0334	-0.0273	0.0195	0.0859	0.0077	-0.0102	0.6514	-0.0033	0.1252	0.1683	0.0368	0.2003	-41.161	-20.3521	118.3548
42	0.2078	-0.028	0.1087	0.0559	-0.0997	0.2	0.1071	-0.0732	0.0432	0.0804	0.0105	0.0688	0.079	-0.026	0.152	0.4965	0.0043	0.1875	0.1376	0.0389	0.2344	-45.8328	-22.4986	110.8735
43	0.0184	0.0047	0.0235	0.0028	-0.0056	0.1025	0.0058	-0.0205	0.0102	0.0939	0.0077	0.0373	0.0463	-0.0625	0.0936	0.4852	-0.0026	0.2865	0.1849	0.0412	0.357	-53.9995	-20.2374	113.9447
44	0.3417	-0.0056	0.1444	0.075	-0.0015	0.0589	0.0041	0.0101	-0.1093	0.0589	0.0404	0.0421	0.0408	-0.0201	0.0268	0.2422	-0.0185	0.0826	0.1338	-0.0083	0.1279	-38.5874	-21.5357	100.8726
45	0.0096	-0.0035	0.0009	0.0054	0.0046	0.0158	-0.0486	0.0183	-0.0634	0.0207	-0.0486	0.1173	0.0367	-0.0402	0.0001	0.1959	-0.0213	0.073	0.2048	0.0167	0.2855	-49.5761	-17.9475	95.5487
46	0.0608	0.0287	0.0056	0.0327	-0.0351	0.0627	-0.0285	-0.1517	-0.1309	0.0107	-0.0606	-0.0581	0.0275	0.0162	-0.1266	1.0904	-0.0314	0.3888	0.2019	0.1636	0.2837	-45.8486	-21.68	143.9582
47	0.0453	0.0273	0.0326	0.0109	0.013	0.0284	-0.0305	-0.1579	-0.1102	0.0105	-0.036	-0.0229	0.0027	0.0533	-0.0834	0.9003	0.0015	0.3663	0.3028	0.1908	0.3283	-47.8924	-27.4258	140.7891
48	0.0029	0.0088	-0.0003	0.0582	-0.0255	0.0627	-0.0331	-0.0728	0.0032	0.1244	-0.0177	0.0533	0.0449	-0.0024	-0.11	0.8934	0.0292	0.4754	0.2226	0.0362	0.2348	-51.3496	-15.4593	136.7932
49	0.0288	0.008	-0.0335	0.0038	-0.0089	0.0464	-0.0148	-0.0829	-0.0353	0.1072	-0.0101	0.0306	0.031	0.0393	-0.0482	1.0558	0.0122	0.3496	0.241	0.0626	0.0744	-42.5481	-13.7019	139.0868
50	0.0029	-0.0012	-0.0017	0.0015	0.0009	0.0015	0.01	0.0076	0.0051	-0.01	0.0039	-0.0161	0.0047	0.0004	0	0.8093	0.047	-0.0379	0.3976	0.1623	0.4562	-29.4902	-29.6096	147.4535
51	0.005	0.0005	0.0062	0.0004	-0.0021	0.0178	-0.0196	-0.0447	-0.0039	0.027	0.0057	0.0001	-0.0016	-0.0216	-0.0048	1.017	0.0253	0.0781	0.4258	0.0446	0.1817	-33.383	-14.3191	150.782
52	0.0069	-0.0045	-0.0006	0.0116	0.0018	0.0007	0.0134	-0.021	-0.0224	0.0043	-0.0086	-0.022	-0.0232	0.0036	-0	0.7198	0.0521	-0.1007	0.4547	0.0719	0.3603	-21.572	-15.1328	147.3883
53	0.0093	-0.0034	0.0029	0.0016	-0.0008	0.0021	-0.0792	-0.0299	-0.0071	0.0753	-0.0276	-0.0599	-0.0071	0.0624	-0.0009	0.8921	0.0717	-0.0098	0.398	0.2294	0.5205	-25.1411	-31.6582	140.5928
54	0.0033	-0.001	0.0012	0.0035	-0.0033	0.0121	-0.0014	-0.0315	0.0006	0.0853	-0.0103	-0.0365	-0.0105	0.0145	-0.0001	0.8467	-0.0165	-0.1084	0.3896	-0.0116	0.2717	-21.2418	-5.7425	137.7205
55	0.0369	0.0098	-0.0251	0.1121	0.1004	0.134	0.063	-0.0173	0.0164	0.1467	0.0217	-0.0162	0.0396	0.0267	0.1754	0.7831	0.0347	0.1213	0.17	-0.0021	0.0629	-35.5546	-7.7446	128.7664
56	0.0204	0.0009	-0.0031	0.0165	0.016	0.0206	0.0457	-0.0217	-0.0232	0.0611	0.0258	-0.0161	-0.0048	0.0479	0.0387	0.6415	0.0336	-0.0144	0.1758	-0.0248	0.098	-27.2875	-14.0325	121.8279
57	0.0755	0.0154	0.0368	0.0267	0.0306	0.044	0.0946	-0.0649	-0.0543	0.0886	-0.0115	-0.0189	0.1587	0.0699	0.0856	0.7975	0.0994	0.0045	0.2307	-0.0254	0.1279	-26.6281	-8.0271	129.9686
58	0.002	-0.0009	0.0005	0.0007	-0.0005	0.0075	0.0055	-0.0119	0.0004	0.0081	-0.0136	-0.0301	0.0078	-0.0037	0.0001	0.7498	-0.0663	-0.1683	0.4566	-0.0473	0.3899	-15.8014	-15.3907	126.2291
59	0.0075	0.0038	0.007	0.0343	-0.0142	0.0226	-0.0023	-0.0534	-0.0226	0.0718	0.076	0.0038	0.0665	0.0394	0.0547	0.9147	-0.0007	-0.0006	0.3293	-0.0253	0.1354	-23.8363	-10.263	133.7427
60	0.0001	0.0009	0.0012	-0.0002	0.0011	0.0052	-0.0118	-0.032	0.0088	0.0944	0.0212	-0.0028	-0.0278	0.0569	0.0026	0.9131	-0.0182	-0.0113	0.4283	-0.0196	0.1768	-25.9386	-4.6033	143.4268

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 0:23)
2	X-RAY DIFFRACTION	2	(chain A and resid 24:63)
3	X-RAY DIFFRACTION	3	(chain A and resid 64:101)
4	X-RAY DIFFRACTION	4	(chain A and resid 102:138)
5	X-RAY DIFFRACTION	5	(chain A and resid 139:156)
6	X-RAY DIFFRACTION	6	(chain A and resid 157:173)
7	X-RAY DIFFRACTION	7	(chain A and resid 174:178)
8	X-RAY DIFFRACTION	8	(chain A and resid 179:195)
9	X-RAY DIFFRACTION	9	(chain A and resid 196:221)
10	X-RAY DIFFRACTION	10	(chain A and resid 222:229)
11	X-RAY DIFFRACTION	11	(chain A and resid 230:251)
12	X-RAY DIFFRACTION	12	(chain A and resid 252:269)
13	X-RAY DIFFRACTION	13	(chain A and resid 270:279)
14	X-RAY DIFFRACTION	14	(chain A and resid 280:316)
15	X-RAY DIFFRACTION	15	(chain A and resid 317:328)
16	X-RAY DIFFRACTION	16	(chain B and resid 0:8)
17	X-RAY DIFFRACTION	17	(chain B and resid 9:33)
18	X-RAY DIFFRACTION	18	(chain B and resid 34:38)
19	X-RAY DIFFRACTION	19	(chain B and resid 39:83)
20	X-RAY DIFFRACTION	20	(chain B and resid 84:101)
21	X-RAY DIFFRACTION	21	(chain B and resid 102:138)
22	X-RAY DIFFRACTION	22	(chain B and resid 139:175)
23	X-RAY DIFFRACTION	23	(chain B and resid 176:185)
24	X-RAY DIFFRACTION	24	(chain B and resid 186:195)
25	X-RAY DIFFRACTION	25	(chain B and resid 196:229)
26	X-RAY DIFFRACTION	26	(chain B and resid 230:251)
27	X-RAY DIFFRACTION	27	(chain B and resid 252:271)
28	X-RAY DIFFRACTION	28	(chain B and resid 272:283)
29	X-RAY DIFFRACTION	29	(chain B and resid 284:310)
30	X-RAY DIFFRACTION	30	(chain B and resid 311:328)
31	X-RAY DIFFRACTION	31	(chain C and resid -1:8)
32	X-RAY DIFFRACTION	32	(chain C and resid 9:33)
33	X-RAY DIFFRACTION	33	(chain C and resid 34:64)
34	X-RAY DIFFRACTION	34	(chain C and resid 65:101)
35	X-RAY DIFFRACTION	35	(chain C and resid 102:134)
36	X-RAY DIFFRACTION	36	(chain C and resid 135:158)
37	X-RAY DIFFRACTION	37	(chain C and resid 159:166)
38	X-RAY DIFFRACTION	38	(chain C and resid 167:181)
39	X-RAY DIFFRACTION	39	(chain C and resid 182:195)
40	X-RAY DIFFRACTION	40	(chain C and resid 196:229)
41	X-RAY DIFFRACTION	41	(chain C and resid 230:251)
42	X-RAY DIFFRACTION	42	(chain C and resid 252:277)
43	X-RAY DIFFRACTION	43	(chain C and resid 278:291)
44	X-RAY DIFFRACTION	44	(chain C and resid 292:310)
45	X-RAY DIFFRACTION	45	(chain C and resid 311:328)
46	X-RAY DIFFRACTION	46	(chain D and resid 0:29)
47	X-RAY DIFFRACTION	47	(chain D and resid 30:63)
48	X-RAY DIFFRACTION	48	(chain D and resid 64:101)
49	X-RAY DIFFRACTION	49	(chain D and resid 102:138)
50	X-RAY DIFFRACTION	50	(chain D and resid 139:144)
51	X-RAY DIFFRACTION	51	(chain D and resid 145:160)
52	X-RAY DIFFRACTION	52	(chain D and resid 161:166)
53	X-RAY DIFFRACTION	53	(chain D and resid 167:185)
54	X-RAY DIFFRACTION	54	(chain D and resid 186:201)
55	X-RAY DIFFRACTION	55	(chain D and resid 202:229)
56	X-RAY DIFFRACTION	56	(chain D and resid 230:251)
57	X-RAY DIFFRACTION	57	(chain D and resid 252:269)
58	X-RAY DIFFRACTION	58	(chain D and resid 270:280)
59	X-RAY DIFFRACTION	59	(chain D and resid 281:306)
60	X-RAY DIFFRACTION	60	(chain D and resid 307:328)

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