PDB-6nqp: Crystal structure of fast switching M159T mutant of fluorescent p...

ID or keywords:

Entry

Database: PDB / ID: 6nqp

Title

Crystal structure of fast switching M159T mutant of fluorescent protein Dronpa (Dronpa2), Y63(2,3-F2Y)

Components

Fluorescent protein Dronpa

Fluorescence

Keywords

FLUORESCENT PROTEIN / Dronpa2

Function / homology

Function and homology information

bioluminescence / generation of precursor metabolites and energy / identical protein binding /

metal ion binding
Similarity search - Function

Biological species

Echinophyllia sp. SC22 (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Lin, C.-Y. / Romei, M.G. / Mathews, I.I. / Boxer, S.G.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	27738	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	118044	United States

Citation

Journal: Science / Year: 2020
Title: Electrostatic control of photoisomerization pathways in proteins.
Authors: Romei, M.G. / Lin, C.Y. / Mathews, I.I. / Boxer, S.G.

History

Deposition	Jan 21, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 12, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 25, 2019	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.year
Revision 1.2	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Jan 15, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.4	Feb 5, 2020	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.5	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Derived calculations Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / pdbx_validate_main_chain_plane / pdbx_validate_rmsd_angle / pdbx_validate_rmsd_bond / pdbx_validate_torsion / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6nqp.cif.gz	712.8 KB	Display	PDBx/mmCIF format
PDB format	pdb6nqp.ent.gz	598.4 KB	Display	PDB format
PDBx/mmJSON format	6nqp.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/nq/6nqp ftp://data.pdbj.org/pub/pdb/validation_reports/nq/6nqp	HTTPS FTP

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Related structure data

Related structure data	6nqjC 6nqkC 6nqlC 6nqnC 6nqoC 6nqqC 6nqrC 6nqsC 6nqvC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqv-2 6nqk-2 4hqc-2 2c9j-1 2a48-1 4hq9-2 2vae-2 4hqc-1 2vae-1 6nqr-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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#174 - Jun 2014 GFP-like Proteins similarity (4) #42 - Jun 2003 Green Fluorescent Protein similarity (4)

Deposited unit

A: Fluorescent protein Dronpa

B: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

F: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

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

1

A: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

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

2

F: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

B: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

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

Unit cell

Length a, b, c (Å)	79.300, 85.970, 143.020
Angle α, β, γ (deg.)	90.00, 94.93, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 28997.557 Da / Num. of mol.: 8 / Mutation: M159T, E218G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Echinophyllia sp. SC22 (invertebrata) / Gene: Dronpa / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5TLG6
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 760 / 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: 2.09 Å³/Da / Density % sol: 41.25 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1 M Tris-HCl at pH 7.4, 0.1 M MgCl2, 16% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL14-1 / Wavelength: 1.195 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 23, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.195 Å / Relative weight: 1
Reflection	Resolution: 2.2→39.245 Å / Num. obs: 94353 / % possible obs: 97 % / Redundancy: 11.2 % / B_iso Wilson estimate: 41.2 Å² / CC_1/2: 0.999 / R_rim(I) all: 0.099 / Net I/σ(I): 15.1
Reflection shell	Resolution: 2.2→2.26 Å / Redundancy: 7.8 % / Mean I/σ(I) obs: 1.7 / Num. unique obs: 6792 / CC_1/2: 0.786 / R_rim(I) all: 1.2 / % possible all: 95.3

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Processing

Software

Name	Version	Classification
PHENIX	(1.13RC2_2986: ???)	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UTS

4uts

Resolution: 2.2→39.25 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.87

	R_factor	Num. reflection	% reflection
R_free	0.26	4710	5 %
R_work	0.225	-	-
obs	0.227	94218	96.8 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.2→39.25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13861	0	0	760	14621

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	14335
X-RAY DIFFRACTION	f_angle_d	1.064	19385
X-RAY DIFFRACTION	f_dihedral_angle_d	5.819	9625
X-RAY DIFFRACTION	f_chiral_restr	0.064	1973
X-RAY DIFFRACTION	f_plane_restr	0.005	2527

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 (%)
2.2-2.225	0.3997	144	0.383	2763	X-RAY DIFFRACTION	92
2.225-2.2512	0.3614	159	0.2987	3021	X-RAY DIFFRACTION	98
2.2512-2.2786	0.3547	156	0.2939	2969	X-RAY DIFFRACTION	98
2.2786-2.3075	0.341	157	0.2936	2993	X-RAY DIFFRACTION	98
2.3075-2.3378	0.3239	161	0.2728	3043	X-RAY DIFFRACTION	98
2.3378-2.3699	0.3278	155	0.2694	2944	X-RAY DIFFRACTION	98
2.3699-2.4037	0.3478	161	0.2765	3050	X-RAY DIFFRACTION	98
2.4037-2.4396	0.324	156	0.2754	2965	X-RAY DIFFRACTION	98
2.4396-2.4777	0.3845	159	0.2876	3018	X-RAY DIFFRACTION	98
2.4777-2.5183	0.3132	156	0.2717	2976	X-RAY DIFFRACTION	97
2.5183-2.5617	0.2958	158	0.2659	2996	X-RAY DIFFRACTION	97
2.5617-2.6083	0.3356	150	0.2712	2850	X-RAY DIFFRACTION	93
2.6083-2.6585	0.3047	156	0.2633	2960	X-RAY DIFFRACTION	96
2.6585-2.7127	0.3464	159	0.2602	3010	X-RAY DIFFRACTION	98
2.7127-2.7717	0.3048	158	0.2562	2993	X-RAY DIFFRACTION	98
2.7717-2.8361	0.3111	159	0.2704	3018	X-RAY DIFFRACTION	98
2.8361-2.907	0.3562	158	0.2724	2997	X-RAY DIFFRACTION	98
2.907-2.9856	0.2697	158	0.2655	3016	X-RAY DIFFRACTION	98
2.9856-3.0734	0.3229	159	0.2552	3018	X-RAY DIFFRACTION	98
3.0734-3.1726	0.2631	158	0.2425	3006	X-RAY DIFFRACTION	97
3.1726-3.2859	0.2612	157	0.233	2983	X-RAY DIFFRACTION	97
3.2859-3.4174	0.2605	156	0.2276	3004	X-RAY DIFFRACTION	97
3.4174-3.5729	0.2409	156	0.2164	2960	X-RAY DIFFRACTION	96
3.5729-3.7611	0.2752	148	0.2185	2808	X-RAY DIFFRACTION	91
3.7611-3.9965	0.2327	155	0.1978	2945	X-RAY DIFFRACTION	96
3.9965-4.3047	0.2258	160	0.1808	3041	X-RAY DIFFRACTION	98
4.3047-4.7373	0.2032	159	0.171	3033	X-RAY DIFFRACTION	97
4.7373-5.4213	0.1905	160	0.176	3036	X-RAY DIFFRACTION	98
5.4213-6.8244	0.2113	162	0.1969	3073	X-RAY DIFFRACTION	98
6.8244-39.251	0.2147	160	0.2123	3019	X-RAY DIFFRACTION	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	2.0907	0.0225	-0.5736	0.1395	-0.0748	1.594	-0.0095	0.2764	0.0459	0.0045	-0.0257	-0.2965	-0.1552	0.5831	-0.0375	1.1238	0.0831	-0.0878	0.6549	0.0247	0.1862	28.6547	18.2593	47.891
2	2.6681	-0.1211	1.0153	0.4301	-0.2422	1.4419	-0.3466	0.0763	0.2663	-0.1636	-0.068	-0.1034	-0.3818	0.3303	0.2627	1.1376	-0.0256	-0.0847	0.6135	0.0838	0.2608	27.4287	23.3212	48.6304
3	0.5919	0.0466	-0.1056	0.6178	0.1995	0.8478	-0.049	0.1056	-0.2033	-0.0521	-0.1208	-0.1443	-0.083	0.3452	0.1271	1.1074	0.0348	-0.0787	0.5665	0.0669	0.2193	27.4509	15.3447	55.5515
4	3.7835	1.9116	-0.4128	1.9957	-1.2106	1.0215	-0.2409	0.0216	0.5883	0.4642	-0.1755	0.1637	-0.216	-0.2587	0.2504	1.1891	0.0783	-0.2043	0.4678	-0.03	0.39	7.8787	25.9986	61.2277
5	1.8586	-1.8632	-0.0814	3.4664	0.0167	0.3557	-0.3605	0.1564	-0.1046	0.7557	-0.0544	-0.1787	-0.2182	0.1776	0.4064	0.9794	0.0176	-0.0284	0.4539	0.0192	0.2986	26.211	16.8674	66.9143
6	1.5649	-0.3993	-0.0751	1.0271	0.5152	1.4882	-0.0404	0.1055	0.1763	-0.1928	-0.1835	-0.2018	0.0863	0.2065	0.2329	1.1096	-0.0151	-0.0945	0.4226	0.0626	0.2651	27.5433	13.114	64.1354
7	1.9737	-1.1384	1.7229	2.5039	-1.9571	3.5919	-0.1915	0.0325	0.4726	0.0652	-0.0895	-0.2638	-0.4222	0.2406	0.1849	1.1468	-0.0369	-0.0454	0.5139	0.0233	0.383	29.6925	26.1266	59.7888
8	3.5134	-0.7527	-0.6889	1.4007	-0.1765	1.7509	-0.1417	-0.4045	-0.0318	0.1654	0.1051	0.1726	-0.1415	-0.3317	0.1039	0.4831	0.0688	0.0219	0.4388	-0.0309	0.3048	44.3728	-21.6556	23.5264
9	2.9198	-0.2978	0.5156	2.1461	0.3683	2.5054	-0.1913	-0.2722	0.433	0.345	-0.0523	0.11	-0.3566	-0.3343	0.2253	0.4058	0.0129	0.0049	0.3675	-0.1146	0.349	45.8432	-16.4985	22.6465
10	0.7701	0.185	-0.2707	1.358	-0.1586	1.2968	0.0722	-0.0998	-0.0647	0.1492	-0.0807	-0.0827	-0.1761	-0.1798	-0.0014	0.3296	-0.0203	0.0484	0.2737	-0.0405	0.3895	45.728	-24.5125	15.8003
11	5.4393	-4.1672	-1.6928	5.8984	3.9233	3.0735	-0.0296	-0.1492	0.8479	-0.1153	0.0034	-0.3673	-0.5418	0.0061	0.1011	0.3534	-0.1332	-0.0217	0.3084	-0.0334	0.499	65.4885	-14.2576	10.059
12	1.8883	1.9253	0.351	2.8203	0.6381	1.113	-0.1463	-0.1329	-0.2388	-0.0547	-0.0236	-0.0904	-0.0837	-0.0762	0.1126	0.3446	-0.0039	0.0281	0.2616	-0.0482	0.556	47.0279	-23.0415	4.3192
13	2.7666	0.9687	-1.0772	1.587	-1.3943	2.9978	-0.327	-0.0487	0.1255	-0.109	0.2027	0.2367	-0.0582	-0.2537	0.0962	0.2571	0.0003	-0.0027	0.2085	0.0063	0.3544	51.9879	-21.5167	5.8192
14	0.7993	-0.14	0.1654	1.7143	0.3125	1.9178	0.0164	-0.0487	0.2822	0.1645	0.0379	0.0907	-0.2646	-0.2347	-0.0582	0.2977	0.0466	0.001	0.3385	-0.0928	0.4618	41.4342	-18.7826	10.8351
15	1.3102	-0.8734	0.0582	2.0959	0.3342	1.1595	-0.0298	0.3144	-0.2604	-0.1245	0.0042	-0.1723	0.4762	0.4938	0.0528	1.1113	0.2781	0.0265	0.869	0.0191	0.3281	68.3876	-41.1232	44.0328
16	4.415	-3.4274	1.4062	3.4208	-1.4591	2.3596	-0.1287	0.1228	0.0959	-0.1202	-0.063	-0.1089	-0.2709	0.1208	0.1342	1.1183	0.2521	0.0675	0.8726	0.1774	0.2156	68.6578	-34.0911	43.4498
17	0.9493	-0.2875	0.2153	0.8679	-0.1247	0.7444	0.0966	0.2537	-0.0176	-0.1491	-0.1467	-0.0296	0.104	0.219	0.0804	1.1517	0.0898	-0.0375	0.644	0.0475	0.3202	66.1845	-38.4387	53.2051
18	1.5854	2.7306	0.3074	6.7659	0.8376	0.1108	0.0541	-0.0052	0.238	0.1523	0.0704	-0.0659	-0.3117	-0.3249	-0.0464	1.1282	0.05	-0.0221	0.5315	0.0539	0.3552	66.7479	-33.9357	63.3147
19	0.9606	0.0036	-0.1493	1.2115	0.3532	0.7107	0.1775	0.0258	-0.1276	0.2183	-0.2208	-0.3601	0.0567	0.3017	0.0362	1.0566	0.0648	-0.072	0.6214	0.0694	0.406	69.9497	-40.3035	57.7029
20	2.31	0.6474	-0.167	2.3579	-0.4769	2.0751	0.1799	-0.1197	-0.5293	0.4108	-0.1638	-0.1446	0.2078	-0.4558	-0.063	0.4421	-0.1522	0.0072	0.483	0.0034	0.4305	84.5327	5.0144	27.1129
21	1.0294	-0.1306	-0.0438	1.0834	0.0858	1.4166	0.1373	-0.1559	0.0311	0.2495	-0.1479	0.0878	0.1584	-0.2932	-0.0142	0.2562	-0.1191	0.0232	0.3552	-0.0225	0.3884	86.2291	7.387	18.8029
22	3.2112	-4.0961	0.9178	9.2201	-1.9935	2.2995	0.3703	-0.032	0.5031	-0.3376	-0.3021	-0.2475	0.242	-0.4332	-0.0298	0.2647	-0.0243	-0.0543	0.273	-0.0073	0.3315	85.7315	11.619	7.9257
23	0.6255	-0.0172	-0.0073	1.4194	0.0429	0.9485	0.0509	-0.2102	0.0727	-0.1195	-0.1556	0.3238	0.1744	-0.3676	0.088	0.2826	-0.0989	0.0018	0.4112	-0.076	0.5248	82.6857	5.2054	13.5387
24	0.794	-0.3064	0.1694	0.632	-0.2591	1.966	0.1329	0.2991	0.1618	-0.1698	-0.0994	-0.0056	-0.5376	0.0022	0.0019	1.0941	0.1588	-0.0105	0.6212	-0.052	0.2295	38.4585	-23.5924	44.0663
25	2.8789	-1.042	-0.6212	1.7065	1.1228	2.0013	-0.0368	0.1949	-0.2344	0.1926	0.0107	0.2376	-0.1057	-0.0402	-0.0679	1.3598	0.1505	-0.118	0.7062	-0.0743	0.2807	35.8403	-26.5807	45.3983
26	0.273	-0.0959	-0.1025	0.2496	-0.0248	0.3641	0.0691	0.2444	-0.0259	-0.1294	-0.1564	0.1579	-0.1531	-0.2537	-0.0979	1.4437	0.084	-0.0963	0.5986	-0.1367	-0.2359	40.6742	-24.4802	50.8505
27	4.5891	1.2078	2.2477	1.8942	2.1487	2.8836	0.0843	-0.2228	-0.2369	0.3765	-0.12	0.0788	0.8201	-0.3716	0.1212	1.3585	0.0426	-0.0194	0.6118	-0.1487	0.3132	43.7982	-45.69	57.5819
28	0.7798	0.9309	0.4271	3.4269	0.9406	1.027	0.1819	0.1718	-0.1181	0.4458	-0.1243	-0.2435	0.0183	-0.0581	0.0576	0.951	-0.0296	-0.0363	0.5374	-0.0313	0.3694	41.0324	-25.5388	63.0141
29	1.39	0.3829	-0.3121	0.9871	-0.8116	1.9101	0.0762	-0.0242	0.0814	0.2067	-0.1186	0.0276	0.1161	0.0098	0.1155	1.0066	-0.0038	-0.0805	0.5012	-0.0276	0.2647	43.4112	-22.373	60.4907
30	1.0134	0.3248	0.298	2.3905	1.7774	1.3489	0.0328	0.097	-0.1028	0.2001	-0.0816	0.229	-0.045	-0.3866	-0.0359	1.1121	0.1256	-0.0995	0.6927	-0.0435	0.3369	31.3668	-27.8904	55.9852
31	2.2906	1.3511	-0.0086	1.6254	-0.1011	1.5881	0.1428	-0.3776	0.2457	0.3485	-0.2712	0.049	-0.3346	0.3259	0.0745	0.455	-0.1853	-0.0151	0.4982	0.0329	0.4304	34.621	22.4328	27.1332
32	0.5853	-0.455	-0.6047	2.4648	-0.9513	2.2168	0.1203	-0.1131	-0.0609	0.4081	-0.0132	-0.0813	0.3099	0.4567	-0.1411	0.359	-0.1296	-0.0565	0.5035	0.0579	0.3373	38.1487	17.9859	26.2802
33	0.756	-0.159	-0.3387	1.1514	-0.3693	0.9979	0.1788	-0.1467	0.1388	0.2606	-0.2258	-0.0479	-0.2506	0.2471	0.0294	0.2919	-0.1055	0.0043	0.2993	-0.0145	0.3255	31.3927	22.2775	19.3894
34	2.0308	-0.856	1.3747	1.4152	-0.9497	1.1472	0.1879	0.115	-0.5063	0.1794	0.0618	-0.3089	0.5413	0.1297	-0.1178	0.4925	0.0134	-0.0233	0.2761	0.0588	0.4595	29.5969	0.2509	13.6018
35	0.6159	-0.6307	0.4316	2.4962	-0.7504	1.1267	0.0938	-0.0545	0.1073	0.0675	-0.1883	0.3285	-0.1828	0.3964	0.0684	0.2281	-0.0326	0.0441	0.3344	0.0261	0.5216	32.065	20.48	8.0892
36	1.6655	-0.0174	-0.2797	1.0823	0.1427	1.8507	0.0951	0.0815	0.1465	0.0443	-0.2647	0.3293	-0.2421	0.1998	0.0794	0.323	-0.0325	-0.0129	0.261	0.0292	0.3491	29.6274	23.6176	10.7298
37	1.4256	-0.219	0.3132	3.557	-2.0931	3.2995	0.0137	-0.1424	0.1653	-0.1692	-0.2922	-0.6442	0.1224	0.8136	0.2453	0.2756	-0.0241	0.0289	0.4439	0.028	0.454	41.7651	18.3086	15.1874
38	3.1044	0.3747	0.9717	0.6891	0.0165	2.0918	0.0169	0.2939	0.177	-0.2228	-0.0871	0.3503	0.0713	-0.3988	0.1482	1.2165	-0.034	-0.1085	0.7449	-0.0726	0.3203	78.19	2.7653	47.7193
39	1.0468	0.0407	-0.0689	0.7738	0.1435	1.138	-0.151	0.1566	-0.0645	0.0801	-0.0311	0.183	0.2169	-0.2801	0.1741	1.119	0.0096	-0.1044	0.5383	-0.0583	0.3323	80.1906	2.224	58.2656
40	5.2027	-0.5933	0.6377	1.5773	0.1615	2.0235	-0.2067	-0.6237	0.2801	0.3048	0.1676	-0.3715	0.1589	0.3256	-0.0517	0.4987	0.0294	-0.0696	0.3952	0.065	0.3854	74.4386	-37.438	23.5253
41	1.7159	0.2783	-0.1978	1.8511	0.1829	1.9299	-0.0805	-0.3092	-0.2328	0.3105	-0.036	-0.1826	0.5983	0.3731	0.0798	0.3854	0.0329	-0.0609	0.3625	0.0873	0.3782	69.9867	-42.3158	19.8947
42	0.545	0.8858	0.3685	1.9677	-0.2565	1.9167	0.1502	-0.3367	0.2655	0.1638	-0.1631	-0.8051	0.1311	0.7612	-0.0325	0.2711	-0.0107	-0.0403	0.6426	0.0118	0.6884	86.5947	-31.5429	12.8957
43	1.9401	0.0293	0.4398	1.5354	0.2982	1.419	-0.1049	-0.275	0.2189	0.1808	-0.0914	-0.075	0.1678	0.2467	0.135	0.3216	-0.0312	-0.0585	0.333	0.0506	0.5052	69.2628	-33.033	17.0893
44	4.7946	-3.0258	0.2015	6.0562	-2.6366	1.5743	-0.0558	0.0929	-0.5201	0.073	0.135	0.1461	0.6441	-0.2584	0.0249	0.3644	-0.0843	0.0616	0.2689	0.0399	0.4811	53.4926	-45.0407	9.9141
45	0.4642	1.1947	-0.4851	4.2757	-0.0277	1.8214	-0.2081	-0.1374	0.2465	-0.4072	-0.0574	0.1852	0.3472	0.4455	0.1415	0.2637	-0.0083	-0.0344	0.2886	0.06	0.556	71.9989	-36.1759	4.4927
46	2.1492	0.5745	0.3887	2.076	0.7757	2.2701	0.0113	0.0559	0.0432	0.206	-0.0108	-0.2983	0.0413	0.328	0.0077	0.2947	0.016	-0.0204	0.3057	0.072	0.3134	73.3642	-32.4958	7.1639
47	1.5468	0.0845	-0.8814	2.2467	-1.1638	3.0621	-0.1818	-0.3067	-0.1511	0.1492	-0.0347	-0.1966	0.6351	0.5727	0.1617	0.4085	0.1634	0.003	0.4429	0.0768	0.5214	75.2985	-45.555	11.4718

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 3 THROUGH 20 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 21 THROUGH 46 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 47 THROUGH 123 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 124 THROUGH 135 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 136 THROUGH 163 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 164 THROUGH 188 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 189 THROUGH 220 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 3 THROUGH 20 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 21 THROUGH 46 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 47 THROUGH 123 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 124 THROUGH 135 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 136 THROUGH 163 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 164 THROUGH 179 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 180 THROUGH 221 )
15	X-RAY DIFFRACTION	15	CHAIN 'C' AND (RESID 3 THROUGH 20 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 21 THROUGH 32 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 33 THROUGH 151 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 152 THROUGH 167 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 168 THROUGH 220 )
20	X-RAY DIFFRACTION	20	CHAIN 'D' AND (RESID 3 THROUGH 20 )
21	X-RAY DIFFRACTION	21	CHAIN 'D' AND (RESID 21 THROUGH 151 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 152 THROUGH 167 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 168 THROUGH 220 )
24	X-RAY DIFFRACTION	24	CHAIN 'E' AND (RESID 3 THROUGH 20 )
25	X-RAY DIFFRACTION	25	CHAIN 'E' AND (RESID 21 THROUGH 35 )
26	X-RAY DIFFRACTION	26	CHAIN 'E' AND (RESID 36 THROUGH 123 )
27	X-RAY DIFFRACTION	27	CHAIN 'E' AND (RESID 124 THROUGH 135 )
28	X-RAY DIFFRACTION	28	CHAIN 'E' AND (RESID 136 THROUGH 163 )
29	X-RAY DIFFRACTION	29	CHAIN 'E' AND (RESID 164 THROUGH 188 )
30	X-RAY DIFFRACTION	30	CHAIN 'E' AND (RESID 189 THROUGH 220 )
31	X-RAY DIFFRACTION	31	CHAIN 'F' AND (RESID 3 THROUGH 20 )
32	X-RAY DIFFRACTION	32	CHAIN 'F' AND (RESID 21 THROUGH 46 )
33	X-RAY DIFFRACTION	33	CHAIN 'F' AND (RESID 47 THROUGH 123 )
34	X-RAY DIFFRACTION	34	CHAIN 'F' AND (RESID 124 THROUGH 135 )
35	X-RAY DIFFRACTION	35	CHAIN 'F' AND (RESID 136 THROUGH 163 )
36	X-RAY DIFFRACTION	36	CHAIN 'F' AND (RESID 164 THROUGH 188 )
37	X-RAY DIFFRACTION	37	CHAIN 'F' AND (RESID 189 THROUGH 220 )
38	X-RAY DIFFRACTION	38	CHAIN 'G' AND (RESID 3 THROUGH 20 )
39	X-RAY DIFFRACTION	39	CHAIN 'G' AND (RESID 21 THROUGH 220 )
40	X-RAY DIFFRACTION	40	CHAIN 'H' AND (RESID 3 THROUGH 20 )
41	X-RAY DIFFRACTION	41	CHAIN 'H' AND (RESID 21 THROUGH 66 )
42	X-RAY DIFFRACTION	42	CHAIN 'H' AND (RESID 67 THROUGH 86 )
43	X-RAY DIFFRACTION	43	CHAIN 'H' AND (RESID 87 THROUGH 123 )
44	X-RAY DIFFRACTION	44	CHAIN 'H' AND (RESID 124 THROUGH 135 )
45	X-RAY DIFFRACTION	45	CHAIN 'H' AND (RESID 136 THROUGH 163 )
46	X-RAY DIFFRACTION	46	CHAIN 'H' AND (RESID 164 THROUGH 188 )
47	X-RAY DIFFRACTION	47	CHAIN 'H' AND (RESID 189 THROUGH 220 )

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