PDB-5uw8: Structure of E. coli MCE protein MlaD, core MCE domain

ID or keywords:

Entry

Database: PDB / ID: 5uw8

Title

Structure of E. coli MCE protein MlaD, core MCE domain

Components

Probable phospholipid ABC transporter-binding protein MlaD

Keywords

TRANSPORT PROTEIN / MCE protein / bacterial lipid transport

Function / homology

Probable phospholipid ABC transporter-binding protein MlaD / : / Mce/MlaD / MlaD protein / phospholipid transport / plasma membrane / Intermembrane phospholipid transport system binding protein MlaD

Function and homology information

Biological species

Escherichia coli O157:H7 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.15 Å

Authors

Bhabha, G. / Ekiert, D.C.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	K99GM112982	United States
Damon Runyon Cancer Research Foundation	DRG-2140-12	United States
Howard Hughes Medical Institute (HHMI)		United States

Citation

Journal: Cell / Year: 2017
Title: Architectures of Lipid Transport Systems for the Bacterial Outer Membrane.
Authors: Damian C Ekiert / Gira Bhabha / Georgia L Isom / Garrett Greenan / Sergey Ovchinnikov / Ian R Henderson / Jeffery S Cox / Ronald D Vale /

Abstract: How phospholipids are trafficked between the bacterial inner and outer membranes through the hydrophilic space of the periplasm is not known. We report that members of the mammalian cell entry (MCE) ...

History

Deposition	Feb 20, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 12, 2017	Provider: repository / Type: Initial release
Revision 1.1	Apr 19, 2017	Group: Database references
Revision 1.2	Sep 27, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Nov 20, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Mar 6, 2024	Group: Data collection / Database references Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_related Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_related.content_type

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5uw8.cif.gz	302.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5uw8.ent.gz	250.8 KB	Display	PDB format
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Validation report

Summary document	5uw8_validation.pdf.gz	490.5 KB	Display	wwPDB validaton report
Full document	5uw8_full_validation.pdf.gz	496.3 KB	Display
Data in XML	5uw8_validation.xml.gz	24.8 KB	Display
Data in CIF	5uw8_validation.cif.gz	36.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uw/5uw8 ftp://data.pdbj.org/pub/pdb/validation_reports/uw/5uw8	HTTPS FTP

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Related structure data

Related structure data	8608C 8610C 8611C 8612C 5uvnC 5uw2C 5uwaC 5uwbC C: citing same article (ref.)
Similar structure data	2ob9-1 1cpc-5 2c7k-1 4ygo-d 4yjj-2 4yjj-1 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: Probable phospholipid ABC transporter-binding protein MlaD

B: Probable phospholipid ABC transporter-binding protein MlaD

C: Probable phospholipid ABC transporter-binding protein MlaD

D: Probable phospholipid ABC transporter-binding protein MlaD

E: Probable phospholipid ABC transporter-binding protein MlaD

F: Probable phospholipid ABC transporter-binding protein MlaD

G: Probable phospholipid ABC transporter-binding protein MlaD

94.9 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	139.660, 103.820, 77.210
Angle α, β, γ (deg.)	90.00, 111.03, 90.00
Int Tables number	5
Space group name H-M	C121

Details

AS PER THE AUTHORS THERE IS SOME AMBIGUITY AS TO WHETHER THIS PROTEIN FORMS A HEPTAMER OR A TETRADECAMER.

#1: Protein	Probable phospholipid ABC transporter-binding protein MlaD Mass: 13564.138 Da / Num. of mol.: 7 / Fragment: UNP residues 32-140 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli O157:H7 (bacteria) / Gene: mlaD, Z4556, ECs4072 / Production host: Escherichia coli (E. coli) / References: UniProt: P64605
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 125 / 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: 2.75 Å³/Da / Density % sol: 55.29 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop Details: 0.1 M sodium acetate pH 4.5, and 40% 1,2 propanediol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.116 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jan 16, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.116 Å / Relative weight: 1
Reflection	Resolution: 2.15→50 Å / Num. obs: 55590 / % possible obs: 99.3 % / Redundancy: 7.6 % / CC_1/2: 0.46 / Net I/σ(I): 15.4

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2.15→42.12 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 30.06

	R_factor	Num. reflection	% reflection
R_free	0.2436	1810	3.63 %
R_work	0.2039	-	-
obs	0.2053	49929	89.29 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.15→42.12 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5502	0	0	125	5627

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	5703
X-RAY DIFFRACTION	f_angle_d	0.939	7789
X-RAY DIFFRACTION	f_dihedral_angle_d	10.877	2114
X-RAY DIFFRACTION	f_chiral_restr	0.034	935
X-RAY DIFFRACTION	f_plane_restr	0.004	1016

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 (%)
2.1499-2.2081	0.4088	113	0.369	2928	X-RAY DIFFRACTION	71
2.2081-2.273	0.4175	119	0.3433	3142	X-RAY DIFFRACTION	76
2.273-2.3464	0.3565	124	0.3153	3241	X-RAY DIFFRACTION	79
2.3464-2.4303	0.3343	125	0.299	3322	X-RAY DIFFRACTION	81
2.4303-2.5276	0.2992	130	0.2764	3500	X-RAY DIFFRACTION	84
2.5276-2.6426	0.3231	141	0.2587	3638	X-RAY DIFFRACTION	88
2.6426-2.7819	0.2638	139	0.239	3776	X-RAY DIFFRACTION	92
2.7819-2.9561	0.2598	148	0.2182	3942	X-RAY DIFFRACTION	95
2.9561-3.1843	0.2262	149	0.2126	4009	X-RAY DIFFRACTION	97
3.1843-3.5046	0.2678	155	0.2027	4112	X-RAY DIFFRACTION	98
3.5046-4.0114	0.2256	152	0.1891	4106	X-RAY DIFFRACTION	99
4.0114-5.0526	0.2033	156	0.1522	4173	X-RAY DIFFRACTION	100
5.0526-42.1285	0.2045	159	0.1792	4230	X-RAY DIFFRACTION	100

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	0.7903	-0.1806	0.9245	2.5936	-0.017	0.4946	-0.0836	0.1816	-0.0652	-0.2456	-0.0495	-0.0588	0.3375	0.1679	0.0001	0.3718	0.0024	0.0472	0.4944	-0.0375	0.4522	13.8091	50.1243	35.069
2	2.8601	-2.1103	1.5078	1.4759	-1.1049	1.3517	0.4201	0.4434	0.0372	0.014	-0.3327	0.0315	0.0573	-0.0521	-0.0002	0.3954	0.0597	0.1167	0.4978	-0.0264	0.3326	13.6725	54.0356	34.8424
3	2.3213	-2.26	-0.1099	3.4887	-1.2524	1.4484	0.0684	-0.018	-0.3433	-0.0821	0.1962	-0.3837	0.3296	0.0751	0.1956	0.3257	-0.0287	0.1065	0.4034	-0.0141	0.3913	15.1694	47.6821	40.4038
4	1.3675	1.2562	1.304	1.1477	0.9851	2.1222	-1.0532	-0.7221	1.63	-0.3116	0.1884	0.1547	-0.6993	-1.945	-0.0842	0.4614	0.107	-0.0299	0.5575	-0.0832	0.4966	5.8891	55.6855	41.1567
5	0.2556	0.1254	0.3015	0.5258	0.4228	0.5016	-0.714	1.3613	0.947	-1.1127	1.2051	0.3817	-2.3183	1.7493	-0.0304	1.3825	0.2503	0.0242	1.2219	0.038	0.8865	2.8087	63.7845	28.8647
6	3.1558	-2.971	-0.4113	1.968	-0.1116	0.103	1.0206	-0.2454	0.7389	-1.2546	0.3656	2.2412	-1.2762	-1.2034	5.1996	0.2286	0.1191	0.2673	0.4769	0.0735	0.2974	8.3031	57.1637	39.0198
7	1.1007	0.3367	0.0081	0.3278	-0.0784	0.0348	-0.3666	-0.0662	-1.3802	0.9496	0.434	-0.1364	-0.1597	0.5408	0.006	0.7117	0.08	0.047	0.6273	0.0339	0.5289	16.9994	54.4712	59.0403
8	0.5816	0.7845	-0.532	1.8925	-0.3116	0.5153	-0.099	-0.1488	-0.8126	0.495	0.0222	0.2876	0.2814	-0.4847	-0.0022	0.5308	-0.0066	0.0305	0.6123	-0.0107	0.5561	13.3747	47.7775	45.5107
9	2.5583	-0.1399	1.7494	1.5686	0.5739	3.3821	0.6465	0.9241	-1.4496	-0.0019	0.221	0.2158	0.838	-0.1183	1.3148	0.5314	0.1212	-0.2065	0.774	-0.0942	0.7384	-7.3065	38.8989	21.7359
10	0.9797	-0.4656	1.3915	2.5653	-1.6666	2.56	-0.0481	0.785	-1.4351	-0.3677	0.8172	-0.1653	-0.1448	-0.5163	0.5145	0.7575	0.0886	-0.0692	0.8889	-0.0626	0.6118	-6.7623	39.0734	19.0647
11	1.9113	-0.2839	-0.0807	4.206	-2.2955	1.3108	1.4764	0.1788	-1.1434	0.5695	-1.4675	-0.9365	0.6213	-0.2735	-0.1307	0.5684	0.1869	-0.2799	0.7997	-0.0788	1.1214	-24.6941	33.6516	17.513
12	9.202	-0.1001	-1.63	0.6002	-1.0041	2.3866	-0.1686	0.8994	-0.1748	-0.358	0.6114	-0.5813	0.1015	-0.0545	0.3968	0.6133	0.0825	-0.1774	0.5932	-0.2752	1.0436	-7.9862	34.7937	20.4304
13	4.6681	-1.7124	2.1617	2.0268	1.6793	5.482	0.6775	-0.7398	-1.031	0.2323	0.3451	-1.1755	0.9996	-0.4199	2.5742	0.5436	-0.0274	-0.3692	0.5759	0.0526	1.1096	-3.994	35.3914	29.9229
14	0.0012	-0.001	0.04	0.0353	-0.066	0.0754	-0.1108	3.1822	1.2753	-1.7228	1.0369	1.4244	1.1017	0.5068	-0.0026	1.1648	0.0251	-0.0201	0.8941	0.1247	1.4103	-5.0087	55.6701	22.3207
15	0.6338	0.2726	-0.8353	0.3351	-0.361	1.2371	0.3216	-0.1327	-0.0068	0.4537	0.7813	1.0533	-1.3591	-0.284	0.1069	0.5357	0.0849	-0.0492	0.5397	0.0468	0.4849	-7.0847	43.689	27.7527
16	1.8506	0.0431	1.9861	2.4894	1.0368	2.5856	1.1767	-1.0866	-1.373	0.3226	-0.0596	0.1128	1.026	-1.1545	0.174	0.9513	-0.1827	-0.4312	0.7464	0.109	1.0315	-9.4047	31.2305	31.7196
17	1.9294	-0.2493	1.6594	1.8519	-0.899	1.6111	0.304	0.6377	-0.6123	-0.1798	-0.0671	-0.5808	0.7049	0.5331	-0.069	0.5393	0.0802	-0.0196	0.5154	-0.1172	0.5028	-29.7386	43.6642	1.9768
18	3.1656	-1.5269	-1.0935	1.972	-0.8686	1.4683	0.068	-0.3687	0.105	1.193	-0.2852	-0.5256	-1.0005	0.224	-0.1461	0.461	-0.0706	-0.065	0.5216	-0.0421	0.5758	-25.9513	54.7539	10.1648
19	0.9642	0.7966	-0.2945	1.404	0.8045	1.6012	0.2326	0.0994	-0.3294	-0.4315	0.2617	0.2249	-0.7353	-0.1269	0.0446	0.4937	0.0099	0.0633	0.4524	0.0252	0.6433	-26.1696	51.629	5.2392
20	3.953	0.5171	0.3084	0.2396	-0.1716	2.7094	-0.0755	0.3212	-0.5971	-0.0061	-0.0762	0.7947	-0.668	-0.256	0.0031	0.5539	0.077	-0.0161	0.3855	-0.0802	0.2756	-35.1674	54.1097	3.6669
21	2.0457	-0.8902	1.7413	3.1894	-3.4113	5.6781	0.1316	-0.4001	-0.4353	0.6115	-0.0658	-1.3083	0.3553	0.493	-0.0343	0.4718	0.0235	-0.0835	0.497	-0.1087	0.4578	-27.3201	46.3484	13.4794
22	0.1825	0.0024	0.0391	9.4847	-9.427	9.4577	-0.0386	1.7043	-0.648	-1.298	-0.7121	0.3414	3.3387	0.3639	-0.6999	0.9628	-0.1473	-0.1122	0.6026	-0.1562	0.7901	-35.9959	36.8555	20.6985
23	0.2382	-0.0584	0.4084	0.3699	0.3929	1.3603	-0.362	-0.1278	0.7558	-1.9455	0.5092	-0.1529	-1.2106	-0.9803	0.0328	0.9175	-0.3993	-0.0812	1.2161	-0.0142	1.0204	-41.495	31.8641	18.8387
24	1.6437	-1.2586	-0.5584	1.1575	-0.4078	1.8959	0.186	-0.2302	-0.3174	0.2314	0.0984	-0.0564	0.4373	-1.2214	0.2576	0.5883	0.015	-0.0467	0.5924	-0.0269	0.3187	-36.0042	46.0502	10.4972
25	3.0313	1.7949	-0.0409	2.6104	1.9437	1.5962	0.2658	0.5393	0.4207	-1.5909	0.4452	0.7887	-0.5607	-0.6361	1.1719	0.9508	0.0537	-0.0905	0.4442	0.0247	0.3757	-37.1419	77.348	-3.0249
26	0.1029	0.1438	-0.6713	0.5815	-0.3033	1.5268	0.2189	0.2193	-0.1239	0.422	-0.363	-0.6891	-0.0597	-0.0063	0.0001	0.5861	0.0774	0.0614	0.4447	0.1014	0.4462	-29.8871	77.877	7.7076
27	0.9971	-0.9465	0.8271	0.8261	-0.3604	-0.2665	0.1016	0.3747	-0.0741	-0.0942	-0.6245	-0.2059	0.1285	0.0906	-0.0003	0.6906	0.0689	0.1217	0.4884	0.0699	0.4712	-33.364	85.0529	4.158
28	4.6767	1.3206	0.8801	0.5517	0.1101	0.373	-0.4482	0.5449	0.2767	-1.3619	0.3084	1.0952	0.1062	0.9931	-0.3261	0.9101	0.0602	-0.0216	0.5121	0.0862	0.3906	-34.8107	79.9845	0.6284
29	1.2522	-2.6902	-0.2087	9.5669	1.7481	0.5666	-0.0042	-0.0315	-1.5054	-0.6403	-0.5637	2.8288	0.8594	-0.8913	-1.227	0.8072	0.1003	-0.1631	0.4125	-0.0006	0.3279	-42.0068	69.0672	-1.1737
30	6.7793	3.6571	1.0762	2.0018	0.5726	0.1473	1.19	-0.9627	-0.8717	1.2927	-0.9081	-0.3177	-0.0162	0.3563	0.0792	0.8793	0.0203	0.0491	0.4666	0.1009	0.428	-33.7907	74.7152	12.8918
31	0.9648	-0.1339	0.0269	0.0884	-0.0389	0.1077	-0.2483	0.0653	-0.3684	0.0508	0.0329	-1.3062	0.6483	-1.2986	0.0044	0.9359	0.0479	-0.0204	0.8849	0.0808	1.0062	-20.2873	71.7552	13.5005
32	0.2585	-0.1772	-0.3796	0.5974	0.2899	0.3944	0.0851	-1.2177	0.0938	0.3398	-0.5172	-0.7188	-0.3978	-0.143	-0.0012	0.6812	0.0174	0.0709	0.5175	0.0236	0.5379	-32.8729	73.271	9.8669
33	-0.0081	-0.2245	-0.1028	4.056	1.7143	0.7223	0.7002	-0.0556	0.6765	-0.244	-0.6491	1.6505	1.8739	-1.8823	-0.6097	0.5673	-0.1692	-0.193	1.1157	-0.0613	0.9057	-51.7922	68.6198	5.5886
34	0.8337	0.5692	-0.6217	4.2608	-1.2669	0.6071	0.4414	0.1606	0.2971	0.4865	-0.2525	0.4213	-0.3549	-0.0007	-0.0268	0.5936	0.0734	-0.0666	0.4861	0.0461	0.5381	-42.1822	79.1832	5.5071
35	2.7439	-0.1329	1.2541	7.2858	6.2762	6.1363	1.0861	0.4152	-0.4047	-1.0674	0.3307	-1.6144	-0.6178	0.534	1.3298	0.668	-0.0439	-0.0702	0.5635	0.1337	0.5652	-23.6467	104.0278	6.367
36	0.7677	-0.329	1.2246	1.2894	-0.4009	1.3603	0.1395	-0.1834	-0.2625	-0.1305	-0.301	-0.6237	0.2903	0.3075	-0.0978	0.4507	-0.0132	-0.0022	0.5888	0.1695	0.3951	-17.9075	98.5383	14.9106
37	0.7893	0.3292	1.2072	1.8806	0.8574	0.9064	-0.0621	0.2001	-0.5113	-0.4106	0.3482	-0.7626	-0.3	0.2939	0.0668	0.4952	-0.0119	-0.0337	0.5627	0.1226	0.4748	-16.8361	108.3741	18.0622
38	0.3977	0.2902	0.3681	0.1017	0.3824	0.1386	0.1615	0.0762	0.324	-0.4044	-0.6237	0.8494	-1.2775	-0.6545	-0.6417	0.4725	-0.0126	0.0205	0.5139	0.1007	0.4159	-32.89	102.8474	9.8967
39	0.4096	-0.5854	1.0964	2.3446	-0.8605	3.23	0.6214	-2.56	-1.5043	0.1166	-0.2003	-0.3985	0.4985	0.4744	0.511	0.6783	-0.0919	-0.0833	0.698	0.2928	0.6668	-23.348	94.5795	20.7586
40	6.6756	3.5007	3.1666	6.1231	7.6895	1.9692	-0.0125	1.0112	0.436	-0.9582	2.3401	-0.0516	-3.024	2.3824	0.7962	1.0721	0.3466	0.2481	0.875	0.0385	1.0594	-14.5031	84.4656	16.4351
41	0.2523	0.1258	0.3536	1.8207	0.9435	1.1213	0.2744	-0.8672	-0.8445	-0.1228	-0.4025	-0.3699	0.4615	0.6131	-0.7403	0.5994	0.0495	-0.0797	0.7189	0.2379	0.459	-23.362	94.4653	17.4414
42	4.9662	-1.6673	2.1298	1.9967	4.0725	3.3243	0.0597	0.8323	1.1756	-0.5762	0.8653	-0.6355	-1.3897	-0.537	3.7401	0.6305	0.21	0.1773	0.5112	0.3387	0.6309	-42.7971	104.3582	19.1415
43	1.4857	0.2778	1.7025	0.8505	1.2459	4.0084	-0.0753	-0.8571	0.3106	0.5109	-0.0019	0.0225	-1.4119	-0.1156	-0.008	0.5148	-0.0616	-0.0398	0.5556	0.049	0.6562	-27.6473	106.3883	18.0516
44	3.8588	-0.2252	0.3964	1.6961	-0.1167	1.3508	-0.3635	0.8507	0.4533	-0.3597	0.0916	-0.3327	0.1775	0.5725	-0.1348	0.462	-0.0246	-0.0696	0.6198	0.1294	0.5451	4.6573	100.0391	31.2998
45	1.1297	1.9358	-0.306	4.4903	0.5159	0.859	-0.2315	0.1851	-0.2397	-0.22	0.1436	0.0684	0.1196	-0.0169	-0.0003	0.4076	-0.055	0.1042	0.6196	0.0336	0.2618	1.3858	100.424	27.2734
46	0.185	-0.1623	-0.1902	0.1217	0.142	0.1606	-0.1984	0.4525	0.5792	1.7076	-0.219	-0.8374	-1.4969	0.7905	-0.0999	0.74	-0.0049	-0.2109	0.626	0.2442	0.7808	13.8036	98.1702	43.7055
47	5.2386	0.2128	1.2141	4.3623	-0.5043	0.7584	-1.4442	0.518	1.7372	0.1119	0.4606	-0.73	-1.0429	0.1534	-0.2809	0.6759	-0.1175	-0.184	0.6605	0.1978	0.8554	-0.0288	109.2002	29.8514
48	3.5233	-2.6817	0.018	1.9839	0.0833	7.8551	-0.6923	-0.6067	-1.5225	0.3372	1.2379	1.7643	2.0477	-1.8762	1.5794	0.5365	-0.1167	-0.0122	0.6271	0.1371	0.6795	-5.5089	96.0404	32.7192
49	2.0609	1.1215	-0.267	2.6854	-1.0252	3.8471	-0.5282	0.4665	-1.3076	0.2699	0.5825	0.2525	1.4297	-0.0005	-0.1808	0.5553	-0.0817	0.007	0.5677	-0.0244	0.6458	-5.3974	94.4705	28.4538
50	3.2876	-2.8044	-0.4985	2.8117	1.3045	1.2175	-1.0368	0.5765	1.0814	1.9189	-1.3785	-1.1964	-1.663	1.7098	-6.0556	2.1391	0.1342	-0.7346	0.666	0.0105	1.1851	-11.4092	117.0259	39.3565
51	4.6681	1.013	-4.8454	0.2575	-0.8812	6.9419	0.4038	-1.5829	2.4803	0.736	-0.9107	0.1333	-1.3677	1.3004	-0.5869	0.7193	-0.032	-0.3256	0.5231	0.0075	1.131	2.33	112.239	35.8616
52	1.136	0.603	-0.1206	1.307	0.5531	0.3637	0.7268	-1.4035	-0.279	-1.9826	-0.1074	0.1718	0.2276	-2.0533	0.0385	0.7236	0.0495	-0.041	0.7607	0.2102	0.7215	-2.9645	97.7736	40.1995
53	1.0108	-0.9143	0.1023	3.1671	1.5696	1.4241	-0.2175	0.2337	-0.2273	-0.4538	-0.0329	0.2865	-0.0966	0.0968	-0.001	0.3917	-0.0709	0.0226	0.3937	0.0516	0.5024	17.4202	79.3267	37.1519
54	2.7119	-0.1988	2.2346	1.7001	0.4745	1.9069	-0.3239	0.0144	0.279	0.4284	0.1153	-0.4393	-0.3684	0.1307	-0.0105	0.3625	-0.0238	0.1363	0.3963	0.0159	0.377	20.4769	79.7714	44.0132
55	7.6769	2.7774	0.2525	1.0702	0.3683	0.6735	-0.6618	-0.3804	-0.6961	0.4576	0.0718	2.131	1.0824	-0.8582	-0.151	0.5149	-0.0195	0.0662	0.5113	0.0488	0.934	7.6323	79.3977	43.0522
56	0.4896	-0.3011	0.2136	0.7474	0.0526	0.2866	0.1839	0.0394	-0.3682	-0.0045	-0.5906	1.0987	-0.0548	-0.8383	-0.0524	0.4394	0.0336	-0.0218	0.6128	-0.0616	0.7673	6.3719	80.4627	37.1378
57	7.3304	2.9964	-1.9429	5.9612	0.2174	7.1498	0.1288	-1.562	-0.0643	0.3992	-0.7632	1.1734	-1.0095	2.1049	-1.4971	0.8142	-0.1732	0.495	0.8259	-0.069	1.1277	17.2382	93.1458	57.0144
58	1.8261	0.3205	-1.6557	1.1882	-0.9641	1.9075	-0.6069	-1.4271	-0.4753	0.3609	0.1041	0.5123	0.5207	0.1757	-0.1874	0.4158	-0.0018	0.1223	0.4907	0.0452	0.5575	18.7924	81.8227	49.7062

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 36 through 56 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 57 through 73 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 74 through 97 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 98 through 103 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 104 through 109 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 110 through 115 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 116 through 125 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 126 through 140 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 37 through 62 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 63 through 73 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 74 through 79 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 80 through 87 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 88 through 103 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 104 through 109 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 110 through 115 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 116 through 139 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 36 through 45 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 46 through 62 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 63 through 73 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 74 through 87 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 88 through 115 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 116 through 120 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 121 through 125 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 126 through 140 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 37 through 45 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 46 through 62 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 63 through 79 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 80 through 87 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 88 through 97 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 98 through 103 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 104 through 109 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 110 through 115 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 116 through 127 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 128 through 140 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 35 through 45 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 46 through 73 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 74 through 87 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 88 through 97 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 98 through 103 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 104 through 109 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 110 through 115 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 116 through 125 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 126 through 140 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 38 through 56 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 57 through 73 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 74 through 79 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 80 through 97 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 98 through 104 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 105 through 115 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 116 through 125 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 126 through 135 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 136 through 140 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 35 through 73 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 74 through 97 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 98 through 103 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 104 through 115 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 116 through 123 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 124 through 140 )

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