PDB-5kak: Crystal structure of an uncharacterized NIPSNAP-like domain prote...

ID or keywords:

Entry

Database: PDB / ID: 5kak

Title

Crystal structure of an uncharacterized NIPSNAP-like domain protein from Burkholderia xenovorans

Components

Uncharacterized protein

Keywords

UNKNOWN FUNCTION /

Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID

Function / homology

NIPSNAP / NIPSNAP / Alpha-Beta Plaits - #100 / Dimeric alpha-beta barrel / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta / NIPSNAP domain-containing protein

Function and homology information

Biological species

Burkholderia xenovorans (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: Crystal Structure of Putative uncharacterized protein from Burkholderia xenovorans LB400
Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) / Delker, S.L. / Mayclin, S.J. / Lorimer, D. / Edwards, T.E.

History

Deposition	Jun 1, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 15, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jul 6, 2016	Group: Data collection
Revision 1.2	Sep 27, 2023	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 / pdbx_initial_refinement_model / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5kak.cif.gz	426.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5kak.ent.gz	352.4 KB	Display	PDB format
PDBx/mmJSON format	5kak.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/ka/5kak ftp://data.pdbj.org/pub/pdb/validation_reports/ka/5kak	HTTPS FTP

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Related structure data

Related structure data	1vqyS S: Starting model for refinement
Similar structure data	2znm-d 4qfh-d 4enz-d 6ggs-d 1yli-1 1q50-1 4alp-1 4q0c-2 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BuxeA.00127.c

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Uncharacterized protein

B: Uncharacterized protein

C: Uncharacterized protein

D: Uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	70.630, 70.830, 109.020
Angle α, β, γ (deg.)	90.00, 98.62, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Uncharacterized protein / BuxeA.00127.c.B1 Mass: 15140.449 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia xenovorans (strain LB400) (bacteria) Strain: LB400 / Gene: Bxe_B2134 / Production host: Escherichia coli (E. coli) / References: UniProt: Q13PY7
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1089 / 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: 2.23 Å³/Da / Density % sol: 44.84 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: tray270444 JCSG C12: 10%Peg1000, 10%Peg8000; cryo: 20% ethylene glycol; BuxeA.00127.c.B1.PS37846 at 24.2 mg/ml, puck sbt3-7

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 13, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 1.65→50 Å / Num. obs: 127463 / % possible obs: 99.7 % / Redundancy: 4.08 % / CC_1/2: 0.994 / R_merge(I) obs: 0.09 / R_sym value: 0.093 / Net I/σ(I): 10.32
Reflection shell	Resolution: 1.65→1.69 Å / Redundancy: 4.07 % / R_merge(I) obs: 0.457 / Mean I/σ(I) obs: 2.66 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2386: ???)	refinement
XDS		data reduction
XSCALE		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1vqy

1vqy

Resolution: 1.65→43.426 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.48

	R_factor	Num. reflection	% reflection
R_free	0.2505	1992	1.56 %
R_work	0.2059	-	-
obs	0.2066	127461	99.7 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.65→43.426 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7740	0	24	1089	8853

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	8173
X-RAY DIFFRACTION	f_angle_d	0.911	11151
X-RAY DIFFRACTION	f_dihedral_angle_d	13.918	5023
X-RAY DIFFRACTION	f_chiral_restr	0.052	1162
X-RAY DIFFRACTION	f_plane_restr	0.007	1484

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 (%)
1.6501-1.6913	0.2917	125	0.2614	8965	X-RAY DIFFRACTION	100
1.6913-1.7371	0.2845	142	0.252	8888	X-RAY DIFFRACTION	100
1.7371-1.7882	0.2742	132	0.2434	8959	X-RAY DIFFRACTION	100
1.7882-1.8459	0.2975	131	0.2412	8936	X-RAY DIFFRACTION	100
1.8459-1.9119	0.2586	131	0.2377	9001	X-RAY DIFFRACTION	100
1.9119-1.9884	0.2738	141	0.2234	8896	X-RAY DIFFRACTION	100
1.9884-2.0789	0.2715	149	0.2152	8981	X-RAY DIFFRACTION	100
2.0789-2.1885	0.2559	152	0.2099	8907	X-RAY DIFFRACTION	100
2.1885-2.3256	0.2582	144	0.2158	8976	X-RAY DIFFRACTION	100
2.3256-2.5052	0.2527	157	0.2083	8925	X-RAY DIFFRACTION	100
2.5052-2.7573	0.2503	148	0.2136	8944	X-RAY DIFFRACTION	100
2.7573-3.1561	0.269	144	0.2069	8958	X-RAY DIFFRACTION	99
3.1561-3.976	0.2306	143	0.1776	8998	X-RAY DIFFRACTION	99
3.976-43.4413	0.2103	153	0.175	9135	X-RAY DIFFRACTION	99

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	3.8958	-0.3112	-1.1661	1.8626	-0.2351	3.3869	-0.1357	0.2026	-0.2714	-0.1751	-0.1265	-0.1426	0.4217	-0.0279	0.1514	0.1711	-0.0098	-0.0351	0.0442	0.0464	0.0765	12.2336	-4.8463	28.9673
2	4.8465	-3.2149	-0.3354	5.8511	0.4775	4.5746	-0.2231	-0.4978	0.0992	0.7471	0.3142	-0.4856	0.1071	0.252	-0.0955	0.1748	-0.0239	-0.0578	0.1442	-0.0102	0.122	15.9777	1.7514	47.4656
3	1.7879	0.6731	-0.0878	3.6695	-0.535	1.4087	0.0298	-0.1505	-0.2006	0.386	0.0943	-0.1045	0.1598	0.0448	-0.1148	0.143	-0.0166	-0.066	0.0848	0.0248	0.1448	17.1611	-8.5587	39.0574
4	0.6148	-0.1144	-0.3649	3.3993	0.2586	1.4986	-0.0141	-0.0305	-0.1163	0.1258	0.0735	-0.0044	0.1931	-0.0235	-0.0477	0.08	-0.0272	-0.0557	0.092	0.0137	0.1062	11.4347	-6.668	33.2287
5	1.6757	1.4649	-0.6114	1.9477	0.5422	1.9717	0.0852	-0.1991	-0.0789	0.4167	-0.1486	-0.0288	0.014	-0.0554	0.0418	0.4154	-0.0841	0.0404	0.1401	0.0362	0.1011	7.1573	-8.8978	48.3388
6	1.7273	-0.9703	-1.9421	1.5233	2.1797	5.3437	-0.0191	0.0709	-0.0765	0.0008	-0.0778	-0.0453	-0.0026	-0.1682	0.0191	0.1345	-0.0042	-0.0448	0.0165	-0.0011	0.0362	10.0421	-0.8302	30.6884
7	0.3767	0.7344	-1.6371	2.898	-3.9519	7.531	-0.1295	-0.1669	-0.4512	0.0187	0.0687	0.3187	0.2694	-0.4074	0.0709	0.187	0.0286	-0.0318	0.1777	0.0419	0.3428	22.1931	-13.0025	25.4008
8	5.1413	-0.2189	-3.8079	7.1408	1.2796	2.9956	0.4378	-0.928	-0.7606	0.9851	-0.2786	-0.8337	0.5196	0.7032	-0.1542	0.5653	0.0083	-0.1923	0.3284	0.13	0.5226	23.0635	-17.8672	38.1259
9	3.1606	-1.0758	1.7598	3.0863	-1.3401	3.8763	0.0243	-0.2682	-0.0808	0.1876	-0.092	-0.2844	-0.0395	0.2136	0.032	0.0276	-0.0197	-0.0307	0.1385	0.0339	0.2165	22.1999	5.0972	27.1954
10	6.6994	-1.3001	-1.5835	2.2416	0.4476	4.7525	0.1282	0.5791	-0.3535	-0.4258	0.0198	-0.0047	0.2543	-0.0515	-0.1233	0.2257	-0.0069	-0.0222	0.1048	-0.0344	0.149	15.3606	1.508	9.105
11	2.1763	1.1113	-0.1394	0.5827	-0.2404	1.5758	-0.0843	0.1684	-0.0362	-0.11	0.0287	-0.1875	0.0693	0.2405	-0.0327	0.0363	-0.0081	-0.0146	0.1298	-0.0329	0.2726	25.9205	0.1519	17.1253
12	1.0079	0.5145	-0.2138	0.5367	-0.1274	1.0492	0.0268	-0.0362	-0.179	-0.1495	0.0804	-0.2382	0.1137	0.0795	-0.0589	0.0786	-0.0196	-0.0574	0.0902	-0.0125	0.1611	17.4143	2.2749	22.8467
13	2.642	0.1511	-1.4777	0.3074	-0.506	1.4269	0.0488	0.0254	0.0106	-0.0144	0.0551	-0.0441	-0.0761	0.2753	0.0122	0.0278	-0.0561	-0.037	0.1982	0.021	0.3911	32.8272	10.6641	23.0149
14	4.0266	3.4492	2.9268	3.4807	1.3973	5.5694	-0.2127	0.8529	0.2561	-0.4893	0.1252	-0.3857	-0.2998	0.4728	0.0911	0.2296	-0.0284	0.0454	0.1794	0.042	0.2039	26.499	9.9133	7.8721
15	3.9675	-2.0349	5.4237	1.9968	-3.0741	8.5668	-0.1654	-0.193	0.2281	-0.0479	-0.0928	-0.1148	0.1649	-0.3658	0.258	0.0816	-0.0117	-0.0052	0.0514	-0.0204	0.112	16.5315	10.264	20.9348
16	1.9484	0.6589	-1.0948	1.474	-0.2322	3.925	-0.0113	0.0514	-0.4403	-0.1503	0.0789	-0.4499	0.322	0.496	-0.0335	0.1047	0.0276	-0.0575	0.2345	-0.0281	0.416	30.4591	-4.6181	27.4693
17	6.1741	1.9711	-3.6548	4.5316	-1.6593	5.3319	-0.063	0.0783	0.1274	-0.1466	-0.0343	-0.4316	-0.1736	0.4885	0.0374	0.1097	-0.0536	-0.0447	0.1318	0.0138	0.1407	20.9181	22.8155	34.4793
18	6.8981	0.1661	0.7605	0.1812	-0.0866	0.7697	-0.0929	-0.5387	0.4906	0.3191	0.0091	-0.0053	-0.1956	0.0342	0.0951	0.4701	-0.0302	0.0316	0.1332	-0.0723	0.1292	10.1508	27.6579	50.1104
19	2.4994	-0.4517	0.9547	1.3621	-0.2788	2.7075	0.0474	-0.1508	0.0228	0.1794	0.0115	-0.2442	0.019	0.3833	-0.0714	0.1807	-0.0447	-0.0608	0.1195	-0.0102	0.1447	21.6771	24.6656	41.2719
20	7.764	-3.2702	1.9098	4.3439	-2.0531	1.5778	-0.0637	-0.9995	-0.3284	0.5566	-0.0985	-0.184	0.3069	0.4042	0.1339	0.4098	0.0156	-0.0787	0.3394	0.0519	0.1457	20.2974	18.8143	53.7857
21	3.0841	0.4211	-4.0037	2.0319	-0.2357	6.461	-0.1136	0.1216	-0.0421	0.4163	0.0108	-0.0016	0.1551	-0.0467	0.0511	0.1566	-0.0497	-0.0407	0.1148	-0.0153	0.0781	13.0769	17.4843	40.2495
22	1.0378	-0.0402	0.775	1.7348	1.918	2.7728	0.086	-0.2129	0.1997	0.1694	0.0606	-0.4353	-0.3477	0.4857	-0.2266	0.225	-0.1443	-0.0374	0.2943	-0.0147	0.2581	28.7745	31.3777	32.036
23	2.5612	0.4057	2.236	4.5385	1.1031	2.0812	0.0882	-0.4111	0.3613	0.4819	0.1044	-0.3344	-0.185	0.0763	-0.1537	0.8324	-0.1837	-0.157	0.7571	-0.0858	0.5892	30.546	35.6862	50.0457
24	0.7415	0.2461	-0.1064	2.051	-0.3	0.5776	0.0509	-0.1667	0.0826	0.4089	-0.0712	-0.0342	-0.3107	0.0484	-0.0452	0.293	-0.1175	0.0071	-0.0408	0.046	0.0856	12.3986	33.0349	29.3183
25	1.583	1.1968	0.3053	5.2632	-0.6554	0.7465	-0.0486	0.328	-0.0743	-0.4708	0.2108	-0.4983	-0.2647	0.4927	-0.096	0.2023	-0.0483	0.0441	0.1813	-0.0263	0.1517	21.4767	26.8255	13.1802
26	1.6953	0.9639	-0.2583	3.6154	-1.0054	0.2797	-0.0439	0.1168	0.0485	-0.2312	0.1	-0.1214	-0.0329	0.0128	0.1095	0.306	-0.1183	0.0022	0.0551	0.0331	0.1571	19.6169	40.336	18.6317
27	0.0376	0.0849	0.0033	4.0795	0.2222	0.2448	0.0446	0.0008	0.1011	0.0452	-0.0323	-0.2844	-0.1571	0.1674	-0.0347	0.1731	-0.0437	-0.0111	0.1199	-0.0112	0.1422	20.0119	26.1858	25.2734
28	0.5138	-0.7264	-0.1062	2.2588	-0.2128	0.134	0.0847	0.0178	0.1777	-0.0748	0.0837	-0.0661	-0.2188	0.0638	0.047	0.2849	-0.1084	-0.0049	0.0633	-0.0007	0.127	10.9806	39.6499	25.7204
29	0.1162	-0.246	0.0683	0.8822	-0.3208	0.6475	0.0653	0.0525	0.0295	-0.2429	-0.0734	-0.014	-0.1635	-0.0129	0.0506	0.4333	-0.0181	-0.033	0.1116	0.0661	0.0413	12.9933	37.1097	9.8474
30	0.5705	-0.3762	-0.2612	1.5061	0.991	3.1515	0.0812	-0.0159	0.0181	-0.0091	-0.0462	0.0887	-0.1127	0.0801	-0.0016	0.2116	-0.034	0.0053	0.0647	0.0108	0.0544	8.9484	26.9153	21.347
31	0.3647	-0.349	-0.2541	0.6403	-0.1204	0.6067	0.0114	0.0881	0.1764	0.205	0.0416	-0.3212	-0.2788	0.2547	0.0322	0.3689	-0.1426	-0.0247	0.1877	0.0067	0.2141	19.4175	39.5534	36.0547
32	4.1051	-1.7011	1.0531	4.6278	1.5578	1.2882	0.04	0.2905	0.4506	-0.3711	-0.0214	-0.8731	-0.5057	0.5369	-0.0181	0.4787	-0.2515	0.0189	0.5301	0.0534	0.5733	28.7938	46.6437	20.5115
33	2.4915	0.0019	0.6083	1.3486	-1.0607	1.2629	0.0433	0.1535	0.3489	-0.1358	-0.0735	-0.0125	-0.4858	-0.0426	0.041	0.3963	0.0546	0.0317	0.1005	0.0025	0.1032	-6.5727	32.4802	31.7554
34	4.1429	-3.3978	-0.5926	4.0752	2.605	3.5764	-0.1232	-0.4176	-0.3232	0.4588	0.1545	0.4455	0.0355	-0.1094	0.0179	0.2687	-0.0189	0.0502	0.1656	0.0116	0.1061	-15.5323	21.4549	45.525
35	1.0537	-0.2942	0.259	0.8417	0.8869	1.273	0.1564	-0.1085	0.1999	0.0441	-0.0884	0.0647	-0.2864	-0.1224	-0.0254	0.3165	0.034	0.0656	0.1255	-0.0146	0.1122	-14.807	34.1093	39.6953
36	1.3863	0.1425	-0.0278	0.3054	0.1873	1.7644	0.0715	-0.137	0.1804	0.4343	0.0125	0.0461	-0.1528	0.0219	-0.0705	0.1445	0.007	-0.0112	0.1167	-0.0027	0.0683	-7.7609	33.0606	36.0906
37	0.3674	0.2093	0.2973	1.2403	0.8756	1.7431	0.0129	-0.1733	0.0038	0.1394	0.0002	0.0167	0.1227	0.0235	0.0149	0.4978	0.0473	-0.0003	0.2199	-0.084	0.0448	-8.4444	30.7387	52.0232
38	1.1457	1.2341	-1.1903	3.7145	-4.7038	6.1447	0.0551	-0.091	-0.0055	-0.0104	-0.1599	-0.0943	-0.0859	0.1352	0.1001	0.2477	0.0192	0.0201	0.0695	0	0.092	-3.0971	24.6914	37.9639
39	2.6514	0.4402	-1.4712	0.3674	0.4358	2.379	0.1247	-0.1195	0.4741	0.0835	0.0655	0.278	-0.4224	-0.241	-0.1676	0.3273	0.1053	0.0442	0.1719	0.026	0.219	-14.086	40.3629	26.9831
40	1.7704	3.2804	0.7965	9.3312	-0.5796	1.6579	-0.3827	-0.4879	-0.0629	0.8508	0.0635	1.1898	0.2696	-0.525	0.3299	0.5773	0.1822	0.218	0.6037	0.0139	0.5306	-24.4473	40.4914	43.7378
41	8.6163	-0.0625	-4.9097	2.2707	0.6633	4.7238	-0.0007	-0.3087	-0.15	0.1223	0.0463	0.1955	-0.328	-0.2483	-0.0338	0.1079	0.0408	-0.0188	0.1606	0.0492	0.0905	-13.047	23.5887	22.5263
42	2.5341	-0.7267	1.7783	1.2051	-0.5504	1.2701	0.1412	0.4712	0.4185	-0.2811	0.0305	0.0295	-0.2295	-0.1689	-0.027	0.2845	0.0331	0.047	0.1887	0.0988	0.1645	-4.3029	32.9307	10.1167
43	2.2579	-0.6647	0.9751	1.1308	-0.226	1.7386	-0.0738	0.2223	0.1234	-0.1974	0.1258	0.0576	-0.2146	-0.1966	-0.0466	0.1676	-0.0019	0.0002	0.1223	0.051	0.0874	-12.0317	31.5767	17.7835
44	8.2682	2.5481	0.9494	3.941	-1.127	3.9433	0.0203	0.149	0.3482	-0.2826	0.079	0.3907	-0.0046	-0.4443	-0.0999	0.1744	0.0271	-0.0271	0.1122	0.0267	0.0642	-16.549	26.4399	21.873
45	1.5062	-0.7007	1.6109	3.4993	1.2135	6.745	0.2018	0.0977	-0.3573	0.052	0.0246	0.4904	0.3503	-0.7215	-0.2645	0.1916	-0.064	-0.1513	0.347	0.0829	0.2054	-24.4608	20.7017	15.5387
46	4.55	0.6653	1.9972	5.6635	1.7274	4.561	0.0679	0.6493	-0.2407	-0.2251	0.226	0.0911	0.4319	-0.3063	-0.2614	0.2361	-0.0063	-0.0898	0.375	0.0034	0.1656	-13.7434	24.8953	4.0857
47	5.2936	0.823	-4.1698	1.3841	-1.2821	5.2302	-0.1507	-0.0789	-0.1168	-0.1966	0.086	0.0278	0.1511	-0.1105	0.106	0.1053	-0.0194	-0.0488	0.1197	0.0382	0.084	-7.1695	20.3464	17.38
48	0.0731	0.0098	0.3331	0.9845	-0.8041	2.3447	0.0133	0.1684	0.4474	-0.266	0.0038	0.1919	-0.1089	-0.2699	-0.0828	0.2368	0.0934	-0.0198	0.2945	0.1279	0.2917	-23.0075	34.4281	23.4158
49	4.3461	-0.7916	1.6192	2.5727	-0.6848	2.2419	0.1311	0.1169	-0.058	-0.0533	-0.0432	0.2488	0.3494	-0.3011	-0.2175	0.113	-0.059	-0.006	0.1538	0.0236	0.0785	-13.9523	5.3897	28.6186
50	3.2124	0.2288	-0.883	1.6503	-0.5061	0.5721	0.1136	-0.4692	-0.4334	0.3168	0.0376	0.0606	0.2143	-0.1179	0.0725	0.3452	-0.0761	-0.0191	0.1785	0.0719	0.1577	-9.4755	-4.0554	42.9338
51	2.4319	0.1858	-0.004	0.8058	0.3882	0.8064	-0.0145	-0.2967	-0.2187	0.0006	0.0403	0.1263	0.2034	-0.2286	-0.0131	0.1577	-0.0668	-0.0335	0.1657	0.0476	0.1071	-14.3672	-2.302	33.5772
52	0.065	-0.104	-0.1502	0.8983	-0.0836	0.4879	0.0249	0.0117	0.0053	-0.0148	0.0131	0.1505	0.0593	-0.1169	-0.0062	-0.0359	-0.0973	-0.1179	0.2007	0.0393	0.125	-17.4988	3.0193	28.3464
53	1.9962	0.7319	-1.1209	0.8891	-0.5208	1.2667	0.0366	0.0412	0.0743	-0.0247	0.0479	0.1194	0.0184	-0.1207	0.0777	0.0423	-0.0947	-0.0252	0.273	-0.0049	0.2511	-26.2129	9.2813	31.8908
54	5.695	-4.5419	0.2113	4.9533	-0.9194	0.4311	-0.234	-1.0224	-0.2605	0.4462	0.3102	0.2754	0.109	-0.4522	-0.0444	0.1914	-0.047	0.026	0.3479	0.0305	0.1431	-20.3319	4.1209	45.9323
55	3.851	-0.9347	3.8487	0.8843	-0.9582	3.9312	-0.1989	0.0719	0.0936	0.2635	-0.0638	0.014	-0.2183	0.1436	0.1818	0.1198	-0.0441	-0.004	0.0989	0.0124	0.0659	-9.7131	8.3345	34.7896
56	0.5767	0.2029	0.0609	0.7878	0.0914	0.1754	0.1008	-0.0358	-0.2319	0.0655	-0.115	0.1788	0.0463	-0.0492	0.0313	0.1014	-0.1648	-0.0681	0.2967	-0.0076	0.2276	-22.3438	-1.9496	19.8955
57	3.678	2.2026	0.375	5.9775	0.7192	6.2916	0.1976	-0.3685	-0.6647	0.2952	-0.2415	0.4628	0.3027	-0.182	0.0871	0.362	-0.1294	0.0225	0.5389	0.1925	0.7044	-29.1303	-11.3	35.1434
58	3.4667	0.6506	-0.5818	3.6376	-1.5736	3.2153	-0.03	-0.1135	-0.4249	0.172	-0.0135	0.0988	0.3856	-0.0273	0.0404	0.1905	-0.0392	-0.0241	0.0901	-0.0054	0.0797	-5.4602	-3.5867	21.6277
59	2.1786	2.4959	0.0756	7.5738	4.574	5.4865	-0.158	0.4881	0.291	-0.673	0.1522	0.4442	-0.3376	-0.3006	0.0353	0.2561	-0.0066	-0.0428	0.2063	0.04	0.1025	-10.0125	7.6144	5.8306
60	1.1905	-0.0821	-0.3631	1.6246	1.3966	2.2896	0.0638	0.1631	-0.1154	-0.0048	-0.0253	0.0215	0.2624	-0.0412	-0.0471	0.1351	-0.0241	-0.0594	0.1403	-0.0019	0.0759	-9.9922	-1.7234	15.2298
61	3.8669	1.7547	-2.8813	3.051	-0.4947	2.4411	-0.1356	-0.3377	-0.3276	-0.29	0.1663	-0.3699	0.9516	0.6903	-0.0259	0.3245	0.0997	-0.0442	0.3301	-0.0922	0.1623	-0.12	-13.0149	14.9364
62	2.7469	-2.9249	-1.8447	5.5286	1.5734	2.7514	0.0298	0.252	-0.0996	-0.3003	-0.1557	0.0958	0.231	0.1709	0.1186	0.3438	-0.0431	-0.0027	0.2493	-0.0696	0.1207	-0.8343	-2.8767	2.2449
63	0.6284	1.182	-0.58	5.4083	-4.4949	4.7726	0.0164	0.1093	-0.0552	0.2027	-0.0761	-0.1493	-0.0426	0.0107	0.043	0.1384	-0.0461	-0.0494	0.128	-0.0001	0.0758	-0.4058	3.6788	17.5085
64	0.8931	-0.5218	0.1341	0.4662	-0.4536	0.9124	-0.0564	0.2085	-0.106	0.0247	0.0407	0.2693	0.4079	-0.1954	-0.0218	0.3619	-0.1431	-0.0249	0.1963	0.0241	0.2021	-14.095	-11.368	24.0861
65	1.8317	-0.6816	0.4113	0.4669	0.2187	0.7406	0.2308	0.3491	-0.268	-0.1028	-0.1093	0.5417	0.472	-0.3202	-0.0758	0.332	-0.2216	-0.1379	0.5707	0.0125	0.3853	-18.9515	-11.9137	5.632

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -3 through 9 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 10 through 23 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 24 through 41 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 42 through 70 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 71 through 83 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 84 through 101 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 102 through 106 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 107 through 112 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid -3 through 9 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 10 through 23 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 24 through 41 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 42 through 58 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 59 through 70 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 71 through 83 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 84 through 96 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 97 through 113 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid -3 through 9 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 10 through 23 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 24 through 71 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 72 through 83 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 84 through 95 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 96 through 109 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 110 through 114 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid -3 through 9 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 10 through 23 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 24 through 33 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 34 through 48 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 49 through 70 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 71 through 83 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 84 through 95 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 96 through 109 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 110 through 115 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid -3 through 9 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 10 through 23 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 24 through 41 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 42 through 71 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 72 through 83 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 84 through 95 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 96 through 109 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 110 through 116 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid -1 through 9 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 10 through 23 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 24 through 48 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 49 through 58 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 59 through 71 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 72 through 83 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 84 through 95 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 96 through 116 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid -1 through 9 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 10 through 23 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 24 through 48 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 49 through 58 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 59 through 70 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 71 through 83 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 84 through 95 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 96 through 109 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 110 through 115 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid -3 through 9 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 10 through 23 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 24 through 58 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 59 through 70 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 71 through 83 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 84 through 95 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 96 through 109 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 110 through 116 )

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