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

ID or keywords:

Entry

Database: PDB / ID: 6nqq

Title

Crystal structure of fast switching M159T mutant of fluorescent protein Dronpa (Dronpa2), Y63(2,3,5-F3Y)

Components

Fluorescent protein Dronpa

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: 2.6 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_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	6nqq.cif.gz	708.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6nqq.ent.gz	595.7 KB	Display	PDB format
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Validation report

Summary document	6nqq_validation.pdf.gz	533.4 KB	Display	wwPDB validaton report
Full document	6nqq_full_validation.pdf.gz	609 KB	Display
Data in XML	6nqq_validation.xml.gz	74.9 KB	Display
Data in CIF	6nqq_validation.cif.gz	94.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nq/6nqq ftp://data.pdbj.org/pub/pdb/validation_reports/nq/6nqq	HTTPS FTP

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Related structure data

Related structure data	6nqjC 6nqkC 6nqlC 6nqnC 6nqoC 6nqpC 6nqrC 6nqsC 6nqvC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqo-2 6nqs-1 6nqs-2 6nqn-2 6nqr-2 6nqj-d 4ppj-d 2gx0-d 6nqn-1 1ggx-d 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

D: Fluorescent protein Dronpa

F: 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)	80.837, 86.375, 143.590
Angle α, β, γ (deg.)	90.00, 95.06, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa Mass: 29015.549 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 Mass: 18.015 Da / Num. of mol.: 77 / 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: 2.15 Å³/Da / Density % sol: 42.82 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: 0.1 M Tris-HCl at pH 7.4, 0.1 M MgCl2, 18% 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: 2.6→39.524 Å / Num. obs: 59806 / % possible obs: 98.5 % / Redundancy: 7 % / B_iso Wilson estimate: 48.5 Å² / CC_1/2: 0.999 / R_rim(I) all: 0.12 / Net I/σ(I): 10.6
Reflection shell	Resolution: 2.6→2.67 Å / Redundancy: 6.8 % / Mean I/σ(I) obs: 1.7 / Num. unique obs: 4354 / CC_1/2: 0.853 / R_rim(I) all: 1.11 / % possible all: 97.9

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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: 2.6→39.52 Å / SU ML: 0.45 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 42.72

	R_factor	Num. reflection	% reflection
R_free	0.311	1992	3.33 %
R_work	0.263	-	-
obs	0.265	59738	98.2 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.6→39.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13887	0	0	77	13964

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	14508
X-RAY DIFFRACTION	f_angle_d	1.392	19617
X-RAY DIFFRACTION	f_dihedral_angle_d	7.279	9700
X-RAY DIFFRACTION	f_chiral_restr	0.084	2005
X-RAY DIFFRACTION	f_plane_restr	0.008	2558

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 (%)
2.6-2.665	0.4781	140	0.4165	4060	X-RAY DIFFRACTION	97
2.665-2.7371	0.4921	144	0.4	4157	X-RAY DIFFRACTION	99
2.7371-2.8176	0.4494	143	0.3777	4134	X-RAY DIFFRACTION	99
2.8176-2.9085	0.4402	142	0.379	4113	X-RAY DIFFRACTION	99
2.9085-3.0124	0.3887	139	0.3529	4113	X-RAY DIFFRACTION	99
3.0124-3.133	0.3137	142	0.3339	4132	X-RAY DIFFRACTION	99
3.133-3.2755	0.3625	143	0.2941	4122	X-RAY DIFFRACTION	98
3.2755-3.4481	0.3298	141	0.2672	4090	X-RAY DIFFRACTION	98
3.4481-3.664	0.3001	142	0.2605	4096	X-RAY DIFFRACTION	98
3.664-3.9467	0.2754	141	0.2398	4064	X-RAY DIFFRACTION	97
3.9467-4.3434	0.2774	143	0.2173	4173	X-RAY DIFFRACTION	99
4.3434-4.9708	0.2678	144	0.1973	4139	X-RAY DIFFRACTION	99
4.9708-6.2587	0.2436	144	0.2255	4191	X-RAY DIFFRACTION	99
6.2587-39.5286	0.2624	144	0.2203	4162	X-RAY DIFFRACTION	96

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	3.4982	0.3385	0.4078	0.7582	-0.0158	0.9409	0.051	0.6387	0.3068	-0.3157	-0.1458	-0.0375	0.5062	0.209	0.0877	1.169	0.0044	0.0801	0.482	0.0228	0.4712	29.6848	17.8793	47.5623
2	8.665	2.1673	2.026	1.6133	0.0837	2.091	0.2761	0.0228	0.4452	-0.0054	-0.3145	0.1272	-0.3773	0.2531	0.045	1.0629	0.0715	0.0653	0.406	0.0213	0.467	24.0373	21.8062	47.1135
3	3.2958	-0.2429	1.1997	0.9485	0.2074	2.3283	-0.2794	0.8508	-0.6283	-0.7819	-0.2257	-0.3321	-0.064	0.9855	0.1414	0.5503	-0.149	-0.093	0.6016	0.1524	0.618	31.2376	23.8518	49.7765
4	1.739	-0.6444	-1.4965	2.983	0.3706	1.8248	-0.7174	-0.2772	0.1414	-0.1187	0.0091	0.0809	-0.0641	-0.1271	0.0815	0.8991	0.0932	-0.0508	0.4438	0.0429	0.4554	20.8994	22.9531	54.4426
5	0.0567	-0.132	-0.098	1.1523	-0.2877	1.7023	0.0846	-0.5248	-0.4563	-0.3205	-0.3291	-0.803	0.2094	0.6371	0.0786	0.7101	0.085	0.0375	0.6146	0.1632	0.6344	40.8465	11.3936	58.5006
6	1.363	-0.3723	-0.2698	0.9557	-0.3915	1.0601	0.1033	0.2955	-0.0301	-0.498	-0.1316	0.1431	-0.6585	0.0885	0.0915	0.6127	-0.051	0.0366	0.4916	0.0235	0.538	23.9237	13.4794	54.2153
7	1.6505	-0.5864	0.2867	1.3726	-0.0831	1.0936	-0.3796	-0.0618	-0.0141	0.1243	-0.0915	0.0746	-0.1924	-0.0177	0.1025	0.6421	0.0997	0.0428	0.3609	0.0863	0.5324	20.2255	20.0484	64.3053
8	2.5424	-2.4943	-0.9676	4.5953	1.2672	1.5848	-0.2927	-0.0264	-0.3488	-0.2414	0.1569	0.6917	-0.2317	-0.0865	0.1132	0.7047	0.0719	-0.0155	0.5633	0.0456	0.5496	22.662	21.9274	67.3338
9	0.3371	-0.2654	-0.2079	1.0594	0.7332	0.5218	-0.3685	0.1556	-0.1117	0.389	-0.2456	0.4619	0.3019	0.1315	0.0959	0.3344	0.1431	0.0143	0.5034	0.0522	0.58	23.0339	14.916	65.0145
10	0.5988	0.1507	0.3216	0.2226	0.3661	1.0449	-0.0413	-0.0943	0.0679	-0.3175	0.2041	0.0837	0.0493	0.3491	0.1037	0.9053	0.0089	0.0845	0.5566	-0.0049	0.5815	33.8994	16.6333	61.7985
11	1.6924	-0.8822	0.4001	1.8747	-1.0619	2.6993	0.0768	-0.0239	0.4517	-0.5803	-0.2881	-0.4064	-0.2679	0.535	0.291	0.8869	-0.1586	-0.1411	0.5615	0.0362	0.4845	30.6284	25.878	59.3876
12	2.0598	-0.3113	-0.2175	0.4853	0.4066	1.2641	0.3757	0.0307	-0.0312	0.0186	-0.2302	-0.0434	0.2793	-0.2436	0.1664	1.4924	0.0285	0.1082	0.6323	-0.0161	0.4332	44.5278	-22.2694	23.881
13	3.0403	-2.4961	2.2577	2.8886	-0.766	2.8113	0.3446	-0.3913	0.3314	0.4822	-0.1321	-0.0457	-0.3998	-0.1177	0.0149	1.2058	0.0077	0.0603	0.4852	-0.0022	0.5182	50.641	-18.2054	24.4038
14	1.7101	0.2916	-0.158	1.2433	-0.1194	1.0258	-0.1874	-0.0536	0.0168	0.2103	-0.099	-0.2197	-0.5333	-0.4468	0.0889	1.2079	-0.0017	-0.0046	0.563	-0.063	0.4845	49.8967	-15.949	19.901
15	0.7891	0.0886	-0.599	1.6054	0.291	1.9605	-0.3976	0.2549	-0.2725	0.9846	-0.2077	0.6873	-0.0157	-0.8945	0.0664	1.2307	-0.035	0.1161	0.7733	-0.2018	0.6113	34.0198	-28.2481	13.2859
16	0.5275	-0.0554	-0.142	0.7558	-0.3869	1.1577	-0.0213	-0.1322	0.1051	0.4552	-0.106	-0.0883	-0.4204	-0.0307	0.1019	1.1711	-0.0132	0.0569	0.4752	-0.05	0.5372	54.3078	-23.6755	15.5365
17	0.8875	0.3373	0.3654	0.3799	0.61	1.0925	-0.5611	-0.2915	-0.1762	-0.4695	0.3065	-0.19	-0.2175	-0.0706	0.0808	1.0527	-0.0166	0.1301	0.5339	-0.0547	0.514	47.8817	-23.3962	4.6763
18	0.896	-0.2724	-0.5503	1.2893	-1.4691	2.2649	0.2966	-0.0109	-0.02	0.6231	-0.3436	0.0486	0.0753	0.111	0.0684	1.121	-0.0009	0.1374	0.4616	-0.0349	0.4989	46.6697	-27.1798	7.3722
19	1.235	1.3609	1.4772	2.4936	1.2099	2.9757	-0.0451	0.2203	0.6535	0.2553	-0.3571	0.3213	-0.2692	-0.248	0.1812	1.2709	0.15	0.0953	0.7308	-0.0871	0.5757	44.161	-14.2029	11.6874
20	1.1575	-0.6062	-1.0255	2.2573	1.2581	1.8908	0.2516	0.1533	-0.1745	-1.0049	-0.263	0.122	-0.5294	-0.6079	0.1487	0.6068	0.1426	-0.004	0.6536	-0.0792	0.5046	38.127	-25.4837	45.0375
21	1.1492	0.1028	0.1545	0.7674	-0.4261	0.6373	-0.0229	0.1435	-0.016	-0.32	-0.2868	0.2863	-0.0886	-0.2926	0.0714	0.8353	0.0611	0.0267	0.602	-0.0487	0.4755	37.9121	-23.9022	51.5679
22	1.2943	-0.1667	-1.4744	0.5071	0.6871	1.9177	0.3671	0.4339	-0.4697	-0.2914	-0.7986	0.2209	-1.2682	-1.2017	-0.3676	-1.4009	-0.0941	-0.1464	0.5725	-0.074	0.5052	45.9931	-26.4639	51.0078
23	1.4411	-0.7074	-0.9047	1.2397	0.6957	0.8449	-0.0252	-0.1439	-0.181	0.1467	-0.327	-0.0928	0.4166	-0.1539	0.0787	0.6343	0.0207	0.0136	0.4601	-0.0464	0.5136	42.8459	-33.8092	61.1314
24	1.6253	0.3721	-0.9245	2.1153	-0.9728	1.5446	0.1143	-0.1194	-0.1889	0.571	-0.3412	-0.1604	0.7169	-0.0272	0.0556	0.6323	-0.0721	0.0843	0.4628	-0.1693	0.5634	43.0104	-29.7711	62.8356
25	0.2029	-0.0924	0.3645	0.8084	0.1598	1.0046	-0.0203	0.1925	0.3637	0.1426	-0.3391	0.2943	-0.2179	-0.7711	0.0712	0.7155	0.0343	0.0517	0.6018	-0.0417	0.5365	37.5565	-20.0779	58.7761
26	0.4768	0.2488	-0.3854	0.1889	-0.25	0.299	-0.38	0.1641	-0.1374	0.5576	0.8086	0.2573	0.197	0.4772	0.0726	0.7863	0.0826	0.0534	0.8646	-0.0748	0.6631	29.5654	-25.1805	58.5795
27	1.2622	-0.6844	-0.4369	0.5091	0.5329	1.7077	0.7285	-0.1555	0.1462	0.9265	-0.5107	-0.0289	0.0047	0.4258	0.0881	1.0779	-0.1004	-0.0126	0.5032	0.0339	0.4608	34.6501	19.0323	27.4319
28	0.8649	-0.1132	0.3175	0.5888	0.201	0.9493	0.1129	-0.0412	0.1159	0.3404	-0.409	-0.1883	-0.0695	0.6052	0.1305	1.0682	-0.0427	0.0051	0.7427	0.0403	0.5428	37.2483	23.1544	19.92
29	0.9033	0.4247	-0.7407	2.5164	0.0482	2.061	-0.132	-0.0893	-0.1775	0.0519	0.0078	0.1403	-0.3222	0.5733	0.0302	0.973	-0.0208	0.0116	0.4973	0.0791	0.4318	28.8019	15.2083	18.8354
30	1.7239	0.0883	-0.5499	1.2411	-0.9854	0.9266	-0.2583	0.0801	0.1954	0.0448	-0.0194	-0.0863	-0.0572	0.2658	0.0872	1.067	0.0592	-0.0429	0.5253	0.0627	0.5342	31.6215	21.9533	9.197
31	0.6033	-0.3453	0.4979	1.7355	-1.2054	1.7666	0.2002	-0.183	0.1352	-0.4424	0.5312	-0.0072	0.1015	0.2457	0.1436	1.3016	0.0536	0.1034	0.7574	0.0644	0.589	41.8299	14.2324	16.7841
32	0.7641	0.3524	0.2578	0.068	0.0048	0.1175	-0.7562	0.1121	-0.0043	-0.1312	0.0888	-0.7187	-0.5127	0.3772	0.3476	1.3413	-0.2069	-0.1207	0.7521	0.1101	0.7608	46.2281	26.8267	8.435
33	2.7482	-1.7902	0.1307	2.1753	0.3843	0.5604	0.3607	0.723	-0.1549	-0.6643	-0.6177	-0.4486	0.9642	-0.0691	0.0568	0.6204	0.0935	0.111	0.7085	0.1237	0.6836	69.5402	-40.561	44.5056
34	0.3494	0.2679	-0.1174	0.524	-0.0164	0.6224	-0.1643	0.7668	-0.1011	0.052	-0.1395	-0.1975	-0.242	0.6109	0.094	0.805	0.073	0.0944	0.6887	0.1573	0.6648	71.1071	-33.0119	47.1964
35	0.5486	0.256	-0.2576	0.1095	-0.1547	0.2374	-0.8234	-0.0455	-0.2014	0.1268	0.2037	-0.4797	0.1567	-0.0556	0.062	1.2371	0.1547	0.0444	0.6545	0.2362	0.7903	72.8643	-48.0759	56.9585
36	1.7273	-0.5684	0.4255	1.3964	-1.5231	1.6602	-0.038	0.1128	0.0318	0.2757	-0.303	0.0559	0.3858	0.4174	0.0513	0.4793	-0.0272	0.0665	0.5027	0.047	0.5295	64.7192	-37.3072	56.9064
37	1.2553	0.1896	-0.3375	1.4913	-0.3812	1.5085	-0.0136	0.2411	-0.2217	0.1887	-0.2143	-0.3023	0.0374	0.3482	0.1176	0.7687	0.0707	0.1101	0.7026	0.1092	0.6968	73.4367	-40.2217	55.6898
38	0.6908	-0.2485	-0.2913	0.07	0.0576	0.3559	-0.3607	0.0731	0.0225	-0.6536	-0.1109	0.3496	0.1377	-0.594	0.0673	1.1531	0.4465	0.0305	0.9309	0.034	0.8795	84.4711	-54.0852	73.4364
39	2.122	1.7552	0.3691	2.3992	-0.0898	0.8518	0.2992	-0.152	-0.2856	0.1094	-0.3494	-0.0303	0.1216	-0.1358	0.0286	1.0899	-0.0872	0.0282	0.5801	-0.114	0.5868	5.0417	5.3015	26.9752
40	0.5179	-0.4739	-0.0917	0.6643	-0.4347	0.8187	-0.0524	0.1921	0.174	-0.0112	-0.2001	0.3242	-0.6511	-0.7842	0.0544	0.9787	-0.0133	0.0762	0.636	-0.1504	0.5228	3.6538	13.073	24.3936
41	0.5803	-0.0205	-0.5389	0.2085	0.0804	0.48	-0.1695	-0.1488	-0.3174	-0.0321	-0.3733	-0.0155	0.9353	-0.5305	0.0504	1.1621	-0.0522	0.1087	0.5422	-0.1526	0.6124	3.6454	-4.6955	16.7369
42	1.1327	0.6342	0.3891	1.4314	0.1573	1.1613	0.0139	0.0806	0.0533	-0.1146	-0.2041	0.0302	-0.1186	-0.2287	0.0421	0.9403	0.0109	0.045	0.4905	-0.088	0.4961	8.8593	8.6027	13.7393
43	0.9694	0.2738	-0.2677	0.6749	-0.091	0.4572	-0.4654	0.1156	0.0312	0.1286	0.6763	-0.2219	0.1972	0.0073	0.1355	1.1976	-0.1506	-0.006	0.8142	-0.0473	0.6743	-4.712	5.5014	12.214
44	1.0762	0.1234	0.4927	1.4648	0.4365	1.0764	-0.4148	0.085	-0.0884	-0.4538	0.0935	0.036	0.2679	-0.3437	0.0301	0.7817	-0.0341	0.0625	0.4783	-0.0348	0.4578	1.9102	-0.6728	49.4891
45	0.7988	-0.1086	-1.1231	0.1311	0.4076	2.0517	-0.0092	0.057	0.4555	-0.1792	0.0452	0.3479	0.677	-0.3628	0.0161	0.8719	0.146	0.0164	0.7194	-0.1638	0.6639	-10.5367	8.0932	57.9282
46	1.9506	-1.8939	0.8027	2.4715	-1.0145	0.741	-0.1705	0.2643	-0.1207	0.1154	0.1406	-0.1385	0.1692	0.1491	0.088	0.6553	0.0097	-0.0108	0.3814	-0.0437	0.5959	7.4018	7.1393	61.3216
47	1.1952	0.4713	0.0964	0.6614	-0.0482	0.9778	-0.4373	-0.0406	-0.0286	-0.0147	0.0993	-0.0603	0.2337	-0.2029	0.0412	0.7528	0.0622	-0.0252	0.4501	-0.0482	0.5664	5.3291	3.9064	57.9587
48	1.9894	-3.8127	0.5018	7.4349	-0.5854	0.9062	-0.3804	0.0364	0.4531	0.7811	0.3649	-0.3438	-0.0856	0.4832	0.051	0.832	-0.0004	0.0194	0.4826	-0.0771	0.7372	2.9081	4.3862	66.7523
49	0.4868	-0.1715	0.487	1.2176	-0.6185	2.3198	-0.1156	0.0835	-0.2979	-0.1625	-0.0435	0.3564	-0.1387	-0.0384	0.0401	0.7944	0.058	0.0286	0.5273	-0.0407	0.5626	-0.0759	8.3635	64.1415
50	1.0493	0.2512	-0.6174	1.5926	0.9531	2.9493	-0.603	0.1226	-0.1084	0.0999	0.2972	-0.095	0.6933	-0.3587	0.1518	0.9648	-0.1053	0.0056	0.4656	0.0152	0.5504	0.8447	-6.5199	57.8412
51	1.3319	-1.4302	-0.5509	1.5216	0.217	1.126	0.5711	-0.1072	0.0695	-0.2442	-0.3706	0.5032	0.5063	-0.8978	0.2735	0.6405	-0.2601	0.2844	0.6885	-0.2168	0.7092	-7.1597	-2.354	62.0949
52	1.7207	-0.4336	-0.0739	0.9022	0.1371	1.3569	0.3429	-0.3071	0.015	0.3046	-0.2707	-0.0334	0.3308	0.2515	-0.0363	1.3562	0.0374	-0.0045	0.5711	0.0505	0.57	-7.4709	-38.8025	24.0697
53	0.4553	0.2363	0.162	0.9544	0.3181	0.7212	-0.2292	0.1684	0.0812	0.1472	-0.0677	-0.109	0.1221	0.2694	-0.0255	1.13	-0.0007	-0.0288	0.6112	0.091	0.5262	-4.0032	-39.7813	16.2689
54	0.7678	-0.2928	0.8537	1.3404	0.2468	1.1508	-0.3067	-0.1949	-0.064	0.2274	-0.0284	-0.1026	0.1296	0.0576	-0.0164	1.0779	-0.0182	-0.0024	0.5153	0.0194	0.4838	-11.2547	-34.4697	16.0018
55	1.685	1.4031	-0.1071	1.8586	-0.5511	0.8832	-0.1486	0.1025	0.5004	-0.066	0.0501	0.9295	0.4786	0.0333	-0.0046	1.1073	0.0209	0.0173	0.5969	0.1102	0.632	-6.1106	-35.0236	5.1768
56	2.372	4.0168	1.3636	7.8283	2.4304	0.9409	-0.1824	0.1924	0.3362	-0.1393	0.2313	0.2544	0.4679	-0.0857	-0.0478	1.106	-0.177	0.0297	0.713	0.0923	0.6046	-11.6554	-41.0314	4.1604
57	0.0821	0.1276	-0.4675	1.7604	-0.3572	1.4625	0.062	0.0295	-0.2203	0.137	-0.1186	-0.1095	0.3227	0.3206	0.009	1.1319	0.0839	0.0417	0.5565	0.0062	0.5757	-3.2736	-39.2215	9.3025

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 32 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 33 THROUGH 46 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 47 THROUGH 65 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 66 THROUGH 86 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 87 THROUGH 123 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 124 THROUGH 152 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 153 THROUGH 167 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 168 THROUGH 179 )
10	X-RAY DIFFRACTION	10	CHAIN 'A' AND (RESID 180 THROUGH 200 )
11	X-RAY DIFFRACTION	11	CHAIN 'A' AND (RESID 201 THROUGH 220 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 3 THROUGH 20 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 21 THROUGH 32 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 33 THROUGH 61 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 65 THROUGH 86 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 87 THROUGH 135 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 136 THROUGH 163 )
18	X-RAY DIFFRACTION	18	CHAIN 'B' AND (RESID 164 THROUGH 188 )
19	X-RAY DIFFRACTION	19	CHAIN 'B' AND (RESID 189 THROUGH 220 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 3 THROUGH 35 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 36 THROUGH 86 )
22	X-RAY DIFFRACTION	22	CHAIN 'C' AND (RESID 87 THROUGH 123 )
23	X-RAY DIFFRACTION	23	CHAIN 'C' AND (RESID 124 THROUGH 151 )
24	X-RAY DIFFRACTION	24	CHAIN 'C' AND (RESID 152 THROUGH 179 )
25	X-RAY DIFFRACTION	25	CHAIN 'C' AND (RESID 180 THROUGH 200 )
26	X-RAY DIFFRACTION	26	CHAIN 'C' AND (RESID 201 THROUGH 228 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 3 THROUGH 31 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 32 THROUGH 86 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 87 THROUGH 135 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 136 THROUGH 188 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 189 THROUGH 205 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 206 THROUGH 228 )
33	X-RAY DIFFRACTION	33	CHAIN 'E' AND (RESID 3 THROUGH 20 )
34	X-RAY DIFFRACTION	34	CHAIN 'E' AND (RESID 21 THROUGH 60 )
35	X-RAY DIFFRACTION	35	CHAIN 'E' AND (RESID 61 THROUGH 77 )
36	X-RAY DIFFRACTION	36	CHAIN 'E' AND (RESID 78 THROUGH 179 )
37	X-RAY DIFFRACTION	37	CHAIN 'E' AND (RESID 180 THROUGH 216 )
38	X-RAY DIFFRACTION	38	CHAIN 'E' AND (RESID 217 THROUGH 228 )
39	X-RAY DIFFRACTION	39	CHAIN 'F' AND (RESID 4 THROUGH 20 )
40	X-RAY DIFFRACTION	40	CHAIN 'F' AND (RESID 21 THROUGH 60 )
41	X-RAY DIFFRACTION	41	CHAIN 'F' AND (RESID 61 THROUGH 86 )
42	X-RAY DIFFRACTION	42	CHAIN 'F' AND (RESID 87 THROUGH 200 )
43	X-RAY DIFFRACTION	43	CHAIN 'F' AND (RESID 201 THROUGH 228 )
44	X-RAY DIFFRACTION	44	CHAIN 'G' AND (RESID 3 THROUGH 60 )
45	X-RAY DIFFRACTION	45	CHAIN 'G' AND (RESID 61 THROUGH 86 )
46	X-RAY DIFFRACTION	46	CHAIN 'G' AND (RESID 87 THROUGH 99 )
47	X-RAY DIFFRACTION	47	CHAIN 'G' AND (RESID 100 THROUGH 151 )
48	X-RAY DIFFRACTION	48	CHAIN 'G' AND (RESID 152 THROUGH 163 )
49	X-RAY DIFFRACTION	49	CHAIN 'G' AND (RESID 164 THROUGH 188 )
50	X-RAY DIFFRACTION	50	CHAIN 'G' AND (RESID 189 THROUGH 205 )
51	X-RAY DIFFRACTION	51	CHAIN 'G' AND (RESID 206 THROUGH 220 )
52	X-RAY DIFFRACTION	52	CHAIN 'H' AND (RESID 4 THROUGH 32 )
53	X-RAY DIFFRACTION	53	CHAIN 'H' AND (RESID 33 THROUGH 78 )
54	X-RAY DIFFRACTION	54	CHAIN 'H' AND (RESID 79 THROUGH 135 )
55	X-RAY DIFFRACTION	55	CHAIN 'H' AND (RESID 136 THROUGH 152 )
56	X-RAY DIFFRACTION	56	CHAIN 'H' AND (RESID 153 THROUGH 167 )
57	X-RAY DIFFRACTION	57	CHAIN 'H' AND (RESID 168 THROUGH 220 )

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