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

ID or keywords:

Entry

Database: PDB / ID: 6nqo

Title

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

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: 2.1 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 ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.name / _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_rmsd_angle / 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	6nqo.cif.gz	729.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6nqo.ent.gz	607.1 KB	Display	PDB format
PDBx/mmJSON format	6nqo.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/6nqo ftp://data.pdbj.org/pub/pdb/validation_reports/nq/6nqo	HTTPS FTP

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Related structure data

Related structure data	6nqjC 6nqkC 6nqlC 6nqnC 6nqpC 6nqqC 6nqrC 6nqsC 6nqvC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqn-1 6nqq-2 6nqn-2 4hqc-2 2a47-1 6nqr-1 6nqq-1 2vae-1 4hqc-1 2vae-2 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

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

1

A: Fluorescent protein Dronpa

B: 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

G: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

F: 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)	71.380, 79.306, 85.567
Angle α, β, γ (deg.)	89.99, 87.62, 84.97
Int Tables number	1
Space group name H-M	P1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 29087.471 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.: 1069 / 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: 2.07 Å³/Da / Density % sol: 40.63 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1 M Tris-HCl at pH 7.4, 0.1 M MgCl2, 21% 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: May 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: 2.1→37.54 Å / Num. obs: 98509 / % possible obs: 90.3 % / Redundancy: 11.6 % / B_iso Wilson estimate: 31.5 Å² / CC_1/2: 0.998 / R_rim(I) all: 0.127 / Net I/σ(I): 11.6
Reflection shell	Resolution: 2.1→2.15 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 1.7 / Num. unique obs: 7285 / CC_1/2: 0.619 / R_rim(I) all: 1.23 / % possible all: 90.5

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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: 2.1→37.54 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 24.49

	R_factor	Num. reflection	% reflection
R_free	0.228	1988	2.1 %
R_work	0.182	-	-
obs	0.183	94540	86.7 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.1→37.54 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13999	0	0	1069	15068

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	14633
X-RAY DIFFRACTION	f_angle_d	1.161	19797
X-RAY DIFFRACTION	f_dihedral_angle_d	6.109	11933
X-RAY DIFFRACTION	f_chiral_restr	0.072	2018
X-RAY DIFFRACTION	f_plane_restr	0.006	2585

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 (%)
2.1-2.1525	0.2994	100	0.2595	4800	X-RAY DIFFRACTION	63
2.1525-2.2107	0.284	114	0.2417	5175	X-RAY DIFFRACTION	68
2.2107-2.2758	0.2848	154	0.237	6781	X-RAY DIFFRACTION	89
2.2758-2.3492	0.3064	138	0.2307	6615	X-RAY DIFFRACTION	87
2.3492-2.4332	0.2565	137	0.2191	6443	X-RAY DIFFRACTION	84
2.4332-2.5306	0.2821	157	0.2129	7090	X-RAY DIFFRACTION	93
2.5306-2.6457	0.2645	145	0.1992	7069	X-RAY DIFFRACTION	93
2.6457-2.7851	0.2202	149	0.1865	7045	X-RAY DIFFRACTION	93
2.7851-2.9596	0.2168	150	0.195	7001	X-RAY DIFFRACTION	92
2.9596-3.188	0.243	147	0.1971	6799	X-RAY DIFFRACTION	89
3.188-3.5086	0.2321	132	0.1844	6371	X-RAY DIFFRACTION	84
3.5086-4.0158	0.2288	159	0.1644	7285	X-RAY DIFFRACTION	95
4.0158-5.0575	0.1866	153	0.137	7203	X-RAY DIFFRACTION	94
5.0575-37.5457	0.1915	153	0.1697	6875	X-RAY DIFFRACTION	90

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	1.5981	0.5489	-0.2748	3.5067	1.8956	3.5895	-0.0573	0.3093	-0.2313	-0.587	0.4678	-0.3981	-0.3391	0.6777	-0.3235	0.2468	0.0247	-0.0333	0.3751	-0.1058	0.3346	-7.0981	-21.2769	-0.1596
2	2.1154	1.3019	1.4121	2.458	0.6737	3.1842	0.0014	-0.0527	-0.4773	-0.1851	0.2274	-0.462	-0.0971	0.3408	-0.1799	0.1477	0.0481	-0.0004	0.3031	-0.0824	0.3972	-8.1104	-25.0318	3.7299
3	0.8646	0.5554	0.2134	1.042	-0.0619	1.4714	0.0007	0.0706	-0.135	-0.0615	0.0613	-0.081	0.0698	0.1353	-0.0994	0.2469	0.0233	0.008	0.2897	-0.0695	0.278	-17.1908	-18.7583	-0.3581
4	2.3161	-1.4879	-2.3096	3.2472	3.1257	5.667	0.0753	0.2836	-0.1432	-0.2072	0.0924	-0.2162	-0.0369	0.2044	-0.163	0.2915	-0.043	-0.0142	0.3513	-0.0885	0.3591	-8.9269	-15.566	0.0598
5	3.398	-1.2594	0.293	3.1481	2.6141	2.7976	-0.2126	-0.6325	-0.271	0.8495	0.5392	0.0123	0.4518	0.3318	-0.2561	0.4085	0.0558	-0.0112	0.3969	-0.0211	0.222	-19.4087	-15.6755	22.2217
6	1.7665	-0.8588	0.5825	3.2985	-1.9061	4.8333	0.0886	0.2744	-0.1618	-0.1353	0.0853	0.1297	-0.0443	-0.0106	-0.0367	0.219	-0.0409	-0.0118	0.2597	-0.0285	0.1929	-25.7229	-18.1068	0.779
7	1.7062	0.9387	-0.6065	2.3672	-1.8667	5.9401	-0.0172	-0.0697	-0.1277	-0.0061	0.2839	-0.0051	-0.3057	-0.5862	-0.2126	0.1893	0.0081	0.0094	0.2695	-0.0447	0.2211	-24.8651	-16.3852	5.6061
8	1.2751	-0.6951	0.0508	1.0507	0.2737	2.3609	0.1077	0.2758	-0.2206	-0.2334	0.0151	0.038	0.1209	-0.0171	-0.1166	0.2973	-0.0529	-0.0529	0.3098	-0.0769	0.2715	-21.3681	-21.6272	-4.6911
9	0.248	-0.1984	0.2635	1.7294	0.6959	-0.0039	0.1473	0.0427	-0.4578	-0.1472	0.021	-0.0354	0.2098	-0.0282	-0.1147	0.322	-0.0348	0.0018	0.3204	-0.0026	0.3887	-21.7319	-29.8173	1.1927
10	1.5014	0.0483	-0.0954	4.4292	1.0801	1.3983	-0.0797	0.1832	-0.244	0.0338	0.0728	0.8915	0.1366	-0.0591	0.0671	0.2347	-0.0148	-0.0713	0.363	0.0243	0.365	-57.4317	-18.0153	2.6314
11	1.2241	-0.2845	0.1333	0.7701	-0.2103	1.2258	0.0461	0.1132	-0.1582	-0.0451	-0.0156	0.2014	-0.0145	-0.0187	-0.0347	0.2558	-0.0226	-0.0372	0.2567	-0.0125	0.2171	-48.6454	-15.0608	2.1961
12	1.8423	1.0096	-2.4393	3.3292	-4.0431	8.3479	-0.0526	0.1718	-0.0422	-0.149	-0.2024	-0.245	0.0494	0.2664	0.1289	0.2698	-0.0382	-0.0088	0.2822	-0.0092	0.2114	-38.4306	-12.8994	2.008
13	1.8295	-0.4581	0.0267	2.2418	0.156	1.8553	0.1366	0.0167	-0.248	-0.2397	-0.0312	0.1153	0.242	-0.0176	-0.0913	0.1986	-0.0255	-0.0431	0.2061	0.0083	0.2078	-44.7472	-21.8421	-0.9352
14	1.8549	0.8237	0.0705	4.116	0.7223	1.7452	0.1383	0.0245	0.4187	-0.3222	-0.2325	0.945	-0.3678	-0.2419	0.174	0.2746	0.0649	0.0191	0.3731	0.0124	0.3349	-54.167	12.6632	18.1468
15	1.0881	0.1711	-0.282	0.8928	-0.1634	1.4537	0.0399	-0.2265	0.2022	-0.0403	0.0283	0.1548	-0.096	-0.1196	-0.0449	0.2633	0.0358	0.0057	0.2602	-0.0095	0.1999	-48.2408	10.0728	17.2369
16	2.7422	0.8339	-0.1034	5.9539	4.2486	9.6349	0.2434	-0.2906	-0.1365	0.3304	-0.1328	-0.0824	1.0882	-0.2526	-0.1467	0.3033	0.0397	0.0345	0.2722	0.0715	0.2595	-42.0511	-9.8472	25.1993
17	1.6286	0.4978	-1.0034	1.8291	-0.9695	3.0599	0.1078	-0.0906	0.2703	-0.4414	0.1799	0.3195	0.3106	0.2834	-0.1481	0.2681	-0.0052	-0.0117	0.2365	0.0022	0.1945	-35.5166	9.4848	16.1521
18	1.4395	-1.8403	1.6143	6.4774	-6.2759	6.1158	0.1942	0.0334	0.0719	-0.696	-0.1949	0.0094	0.5267	1.191	0.2008	0.3059	-0.0012	0.0363	0.3123	-0.0115	0.2258	-35.4324	6.333	16.3684
19	2.7381	-2.1586	2.5753	4.5186	-4.0107	8.4907	0.0955	0.0141	-0.0847	-0.2033	-0.3987	-0.0512	0.3272	0.5645	0.0616	0.2165	0.0324	-0.0154	0.2389	0.0046	0.1687	-36.9232	3.2375	17.6317
20	2.2293	0.5863	-0.4308	1.8846	0.2946	0.8232	0.0573	-0.0687	0.2415	0.0501	-0.0381	0.0374	-0.3281	-0.0397	-0.0956	0.2309	0.0297	-0.0006	0.2332	-0.0167	0.2274	-39.9836	16.0409	16.2245
21	3.7783	1.5529	-1.1703	3.4461	-1.0399	0.854	0.4755	-0.4799	0.3934	0.3974	-0.3236	0.1941	-0.3688	-0.0247	-0.1104	0.3481	-0.0465	0.0373	0.3992	-0.0902	0.2105	-42.5601	12.2027	26.1786
22	1.2101	-0.4864	-0.4083	3.9759	-1.0644	2.2295	0.0062	0.0879	0.175	-0.1058	-0.1779	-0.6689	0.0668	0.3241	0.1907	0.1606	0.0187	-0.0135	0.3755	-0.0437	0.2798	-9.9021	-33.7665	41.9147
23	1.2364	-0.1217	-0.1177	1.5806	0.0242	1.5685	-0.0018	0.1218	0.1857	0.0364	0.0184	-0.2852	0.0061	0.1003	-0.0046	0.2492	-0.02	-0.0041	0.2486	-0.0234	0.2098	-16.9218	-31.6718	44.958
24	0.6645	-0.2774	-0.0648	2.1454	-0.5946	1.0856	0.083	0.1461	-0.0024	-0.0996	-0.0463	-0.2184	0.1632	-0.0063	-0.0432	0.2493	-0.0355	0.0067	0.2718	-0.0231	0.1943	-27.4811	-39.2395	41.6302
25	2.3825	1.3157	2.2658	3.3988	2.6684	6.1438	0.0685	-0.0918	0.0116	-0.0262	-0.3241	0.1736	-0.1462	-0.5679	0.2387	0.2809	-0.0203	-0.0102	0.2564	-0.0181	0.2103	-28.7071	-35.9107	44.3306
26	1.7661	-0.2851	-0.1945	1.5051	-0.1458	0.8461	0.0397	0.0439	0.0902	-0.066	-0.0407	-0.0594	-0.4519	-0.1728	-0.013	0.2031	-0.0057	-0.0188	0.3058	-0.0231	0.2211	-23.3131	-25.2158	45.3596
27	5.1556	-2.8753	-2.1507	6.0128	1.6884	2.3241	0.184	0.4003	0.2608	-0.3848	-0.0926	0.0803	-0.139	0.0629	-0.0988	0.3322	0.0099	-0.0256	0.33	0.0023	0.1492	-21.5263	-29.3572	35.4168
28	1.5817	0.2031	0.4541	3.9593	2.7536	4.199	0.1928	-0.3421	0.1857	0.7086	0.0907	-0.4953	0.5752	0.2313	-0.3381	0.3463	-0.1066	0.0496	0.423	-0.1412	0.4015	-3.7358	7.7861	17.1858
29	0.9459	0.017	-0.1739	1.2076	0.1243	1.9348	-0.0257	-0.1222	0.1418	-0.0268	0.1629	-0.2124	-0.097	0.2722	-0.1448	0.2303	-0.0253	0.0108	0.287	-0.0828	0.2791	-10.2179	6.6985	16.08
30	1.4753	-0.1469	-0.1594	1.8972	0.8151	2.4167	-0.0049	0.2052	0.0393	-0.4125	0.153	-0.0406	-0.0121	-0.0565	-0.1182	0.2967	-0.0212	0.0057	0.2509	-0.0419	0.2186	-21.2137	6.0057	8.2572
31	1.6691	-1.9088	2.045	3.8042	-3.6468	8.6649	0.062	-0.0129	0.0811	-0.136	0.2345	-0.1063	0.1752	-0.3653	-0.3729	0.1999	-0.0503	-0.0133	0.2492	-0.0284	0.2344	-22.6799	5.6977	12.3957
32	1.1097	0.3195	-0.1287	1.6091	0.813	0.914	0.0335	-0.1749	0.2573	0.0785	-0.0543	-0.1564	-0.2588	0.0575	0.0093	0.2803	-0.0145	0.0245	0.2959	-0.0643	0.3409	-16.9048	14.2305	19.0564
33	1.5666	0.1912	0.951	3.3335	-1.1324	2.5191	0.0895	0.1582	0.1906	-0.5043	0.3937	0.4786	0.3968	-0.5033	-0.392	0.3259	0.0333	0.0453	0.3363	0.0908	0.3965	-60.3974	-27.1694	44.3672
34	1.4639	-0.064	-0.1883	1.8744	-0.1786	2.321	-0.0538	-0.0604	0.2139	0.1544	0.2141	0.3505	-0.0909	-0.3791	-0.2271	0.2088	0.0293	0.0499	0.2773	0.069	0.2969	-57.2072	-25.6174	51.9164
35	1.8292	-0.502	-0.1865	1.8331	1.3415	1.5416	-0.0123	0.2366	0.1651	-0.2402	0.2034	0.0211	-0.35	-0.0122	-0.21	0.3085	-0.0464	-0.0048	0.2951	0.0853	0.2728	-47.7861	-25.2058	36.56
36	1.1917	0.1555	0.1091	1.3143	-0.2711	1.9271	0.0229	0.1729	0.0762	0.0519	0.1331	0.267	0.0515	-0.2062	-0.1379	0.2673	-0.0336	0.0025	0.2941	0.0725	0.2898	-54.2363	-33.7723	43.3859
37	1.4993	-0.5705	-0.6854	5.916	0.2813	1.9418	0.1147	-0.8238	-0.0769	0.6598	0.3236	-0.0275	-0.1293	0.3005	-0.1535	0.4503	0.0622	0.0458	0.4484	0.044	0.2444	-46.107	-33.4269	65.8305
38	1.4515	-0.5218	-0.7445	2.2768	1.2359	3.8265	0.1048	0.2039	0.116	0.0486	-0.0234	-0.0415	0.1681	-0.2383	-0.1323	0.2063	-0.0291	-0.0255	0.2055	0.0258	0.2038	-41.3776	-30.7251	44.1128
39	1.7268	2.0009	2.4703	3.1529	3.7316	9.1351	0.1764	0.0836	-0.013	0.2458	0.3585	-0.1575	0.6889	0.4944	-0.509	0.215	0.046	-0.0265	0.237	0.0062	0.2717	-41.9652	-32.5557	49.1917
40	1.7198	-0.5926	-0.8163	1.5603	-0.4933	2.2959	0.1342	0.2446	0.1895	-0.288	0.0867	-0.0218	-0.3652	-0.0162	-0.1431	0.2498	-0.0455	0.0064	0.2746	0.0432	0.274	-46.3958	-27.1959	39.1451
41	0.5005	-0.7779	0.3792	1.9514	-0.7659	0.3514	0.4316	-0.0473	0.7726	-0.1136	-0.0321	0.0446	-0.6278	0.231	-0.1853	0.2939	-0.0725	0.0084	0.3119	0.0343	0.415	-45.6507	-18.9636	44.9779
42	1.8914	-0.0308	0.1545	3.7301	-1.9391	3.6314	-0.1402	-0.1101	-0.2031	0.204	0.3224	0.4848	0.1754	-0.6985	-0.1636	0.3529	-0.0588	-0.0294	0.3757	0.1064	0.3639	-54.9064	20.3995	59.1381
43	0.991	0.0832	-0.0454	1.8755	0.1952	1.1621	-0.0617	-0.108	-0.0685	0.1837	0.1716	0.1512	0.4238	-0.2094	-0.1176	0.3594	-0.0107	0.0132	0.2677	0.0726	0.2341	-44.8129	23.3815	61.7395
44	3.1671	0.8812	-2.8013	2.2345	-2.3735	6.8532	0.1624	-0.4466	-0.0835	0.2049	0.0589	0.3675	-0.2347	-0.0276	-0.2628	0.3475	-0.02	-0.0001	0.3212	0.0618	0.346	-52.3628	27.8298	61.3089
45	1.6084	0.0356	-0.2273	1.747	-0.5962	1.0975	0.0439	0.0948	-0.0338	-0.3066	0.1648	0.1143	0.2326	-0.0231	-0.2256	0.4354	-0.0186	0.0025	0.2174	0.0301	0.206	-38.5439	24.0291	51.8324
46	1.2416	-0.8795	-1.0602	2.8886	3.1287	6.6466	0.18	0.0049	-0.0226	-0.1923	0.3746	-0.1691	-0.328	0.3497	-0.5219	0.2812	-0.0318	0.0204	0.2613	0.0098	0.275	-36.8218	24.4371	55.7858
47	2.4124	0.1663	0.222	1.2118	-1.2061	1.5621	0.0953	-0.236	-0.2414	0.1186	0.2033	-0.2029	0.0137	0.008	-0.1577	0.46	0.008	-0.0208	0.2404	0.0698	0.278	-41.1735	19.8122	66.0904
48	0.8616	0.6347	-0.544	0.8734	-0.75	0.3566	-0.0082	-0.1257	-0.4028	-0.0579	-0.0118	0.1563	0.1763	0.0155	0.0515	0.447	0.0044	-0.0154	0.2427	0.0546	0.4295	-41.9538	11.509	60.5892
49	1.3045	1.0913	-0.186	4.3606	-0.2258	1.4905	0.0116	-0.2022	-0.3079	-0.0763	-0.0224	-0.6159	0.0374	-0.0166	-0.003	0.3199	0.0812	-0.0961	0.4069	-0.0252	0.3077	-4.4141	20.8336	60.7114
50	0.9223	0.4454	0.1733	1.6156	0.0946	1.6029	0.0199	-0.1422	-0.2166	-0.0034	0.044	-0.2412	0.2063	0.1466	-0.05	0.3988	0.0838	-0.0504	0.2631	-0.0136	0.2473	-11.8399	19.2725	58.1298
51	2.5681	0.0115	1.1537	3.9232	-1.3044	3.1914	-0.0388	-0.0616	-0.0478	0.251	-0.1492	0.1639	-0.4267	-0.1045	0.0029	0.3896	-0.0074	-0.0621	0.2937	-0.0545	0.2325	-16.3732	39.83	67.1816
52	1.1736	0.7144	0.7961	2.7663	1.6761	4.2259	0.1375	-0.1882	-0.1733	-0.3387	-0.0635	-0.1504	-0.2775	-0.6144	-0.0778	0.3929	0.0468	-0.0122	0.2898	-0.0129	0.2124	-23.7619	21.8168	58.6503
53	2.5568	-1.8545	-2.3461	3.8592	3.7458	7.1216	-0.0103	-0.0399	-0.069	0.2304	-0.1543	0.2078	0.0646	-0.1801	0.1271	0.3605	-0.007	0.0026	0.2614	-0.0068	0.2281	-21.9934	26.6174	60.0535
54	2.3999	0.4455	0.3195	1.6452	-0.3345	0.5578	0.1002	-0.0902	-0.2172	0.1063	-0.0927	-0.1148	0.2937	-0.1702	0.0051	0.376	0.0801	-0.0105	0.2571	-0.0024	0.2379	-19.2744	14.0263	58.1996
55	4.0929	1.0654	1.0882	2.495	0.2433	1.5962	0.1	-0.3559	-0.3447	0.1449	-0.1096	-0.1521	0.3364	0.2298	-0.0285	0.5118	0.0361	-0.0477	0.3463	0.0602	0.1834	-16.0414	17.8451	67.6771

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 99 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 100 THROUGH 123 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 124 THROUGH 135 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 136 THROUGH 151 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 152 THROUGH 179 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 180 THROUGH 200 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 201 THROUGH 228 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 3 THROUGH 20 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 21 THROUGH 151 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 152 THROUGH 179 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 180 THROUGH 221 )
14	X-RAY DIFFRACTION	14	CHAIN 'C' AND (RESID 3 THROUGH 20 )
15	X-RAY DIFFRACTION	15	CHAIN 'C' AND (RESID 21 THROUGH 123 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 124 THROUGH 135 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 136 THROUGH 151 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 152 THROUGH 163 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 164 THROUGH 179 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 180 THROUGH 200 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 201 THROUGH 221 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 3 THROUGH 32 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 33 THROUGH 123 )
24	X-RAY DIFFRACTION	24	CHAIN 'D' AND (RESID 124 THROUGH 151 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 152 THROUGH 179 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 180 THROUGH 200 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 201 THROUGH 220 )
28	X-RAY DIFFRACTION	28	CHAIN 'E' AND (RESID 5 THROUGH 20 )
29	X-RAY DIFFRACTION	29	CHAIN 'E' AND (RESID 21 THROUGH 123 )
30	X-RAY DIFFRACTION	30	CHAIN 'E' AND (RESID 124 THROUGH 151 )
31	X-RAY DIFFRACTION	31	CHAIN 'E' AND (RESID 152 THROUGH 179 )
32	X-RAY DIFFRACTION	32	CHAIN 'E' AND (RESID 180 THROUGH 228 )
33	X-RAY DIFFRACTION	33	CHAIN 'F' AND (RESID 3 THROUGH 20 )
34	X-RAY DIFFRACTION	34	CHAIN 'F' AND (RESID 21 THROUGH 60 )
35	X-RAY DIFFRACTION	35	CHAIN 'F' AND (RESID 61 THROUGH 77 )
36	X-RAY DIFFRACTION	36	CHAIN 'F' AND (RESID 78 THROUGH 123 )
37	X-RAY DIFFRACTION	37	CHAIN 'F' AND (RESID 124 THROUGH 135 )
38	X-RAY DIFFRACTION	38	CHAIN 'F' AND (RESID 136 THROUGH 151 )
39	X-RAY DIFFRACTION	39	CHAIN 'F' AND (RESID 152 THROUGH 179 )
40	X-RAY DIFFRACTION	40	CHAIN 'F' AND (RESID 180 THROUGH 200 )
41	X-RAY DIFFRACTION	41	CHAIN 'F' AND (RESID 201 THROUGH 228 )
42	X-RAY DIFFRACTION	42	CHAIN 'G' AND (RESID 5 THROUGH 46 )
43	X-RAY DIFFRACTION	43	CHAIN 'G' AND (RESID 47 THROUGH 99 )
44	X-RAY DIFFRACTION	44	CHAIN 'G' AND (RESID 100 THROUGH 123 )
45	X-RAY DIFFRACTION	45	CHAIN 'G' AND (RESID 124 THROUGH 151 )
46	X-RAY DIFFRACTION	46	CHAIN 'G' AND (RESID 152 THROUGH 179 )
47	X-RAY DIFFRACTION	47	CHAIN 'G' AND (RESID 180 THROUGH 200 )
48	X-RAY DIFFRACTION	48	CHAIN 'G' AND (RESID 201 THROUGH 228 )
49	X-RAY DIFFRACTION	49	CHAIN 'H' AND (RESID 3 THROUGH 32 )
50	X-RAY DIFFRACTION	50	CHAIN 'H' AND (RESID 33 THROUGH 123 )
51	X-RAY DIFFRACTION	51	CHAIN 'H' AND (RESID 124 THROUGH 135 )
52	X-RAY DIFFRACTION	52	CHAIN 'H' AND (RESID 136 THROUGH 163 )
53	X-RAY DIFFRACTION	53	CHAIN 'H' AND (RESID 164 THROUGH 179 )
54	X-RAY DIFFRACTION	54	CHAIN 'H' AND (RESID 180 THROUGH 200 )
55	X-RAY DIFFRACTION	55	CHAIN 'H' AND (RESID 201 THROUGH 221 )

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