PDB-7rri: Crystal structure of fast switching S142A/M159T mutant of fluores...

ID or keywords:

Entry

Database: PDB / ID: 7rri

Title

Crystal structure of fast switching S142A/M159T mutant of fluorescent protein Dronpa (Dronpa2)

Components

Fluorescent protein Dronpa

Fluorescence

Keywords

FLUORESCENT PROTEIN / Dronpa2

Function / homology

Green fluorescent protein, GFP / Green fluorescent protein-related /

Green fluorescent protein /

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

metal ion binding /

Fluorescent protein Dronpa

Function and homology information

Biological species

Echinophyllia sp. SC22 (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.643 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)	GM118044	United States
National Science Foundation (NSF, United States)	CHE-1740645	United States

Citation

Journal: J.Am.Chem.Soc. / Year: 2022
Title: Energetic Basis and Design of Enzyme Function Demonstrated Using GFP, an Excited-State Enzyme.
Authors: Lin, C.Y. / Romei, M.G. / Mathews, I.I. / Boxer, S.G.

History

Deposition	Aug 9, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 13, 2021	Provider: repository / Type: Initial release
Revision 1.1	Mar 23, 2022	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
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 / 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.pdbx_leaving_atom_flag / _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	7rri.cif.gz	706.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7rri.ent.gz	586.1 KB	Display	PDB format
PDBx/mmJSON format	7rri.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/rr/7rri ftp://data.pdbj.org/pub/pdb/validation_reports/rr/7rri	HTTPS FTP

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Related structure data

Related structure data	7rrhC 7rrjC 7rrkC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqr-2 6nqo-2 6nqn-2 4dxn-1 7rrj-2 6nqn-1 7rri-2 6nqs-1 6nqp-2 1zgo-d 3s05-d 6nqq-1 6nqr-1 2gx0-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

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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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

C: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

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

2

B: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

F: 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)	79.412, 85.809, 143.167
Angle α, β, γ (deg.)	90.00, 95.01, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 28945.576 Da / Num. of mol.: 8 / Mutation: S142A/M159T 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.: 257 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.1 Å³/Da / Density % sol: 41.39 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.4 / Details: 0.1 M Tris-HCl 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: BL12-2 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 24, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.643→37.29 Å / Num. obs: 54577 / % possible obs: 94.7 % / Redundancy: 13.2 % / B_iso Wilson estimate: 34.3 Å² / CC_1/2: 0.995 / CC star: 0.999 / R_merge(I) obs: 0.277 / R_pim(I) all: 0.079 / R_rim(I) all: 0.289 / Net I/σ(I): 7
Reflection shell	Resolution: 2.643→2.738 Å / Redundancy: 12.8 % / R_merge(I) obs: 1.6 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 5081 / CC_1/2: 0.747 / CC star: 0.925 / R_pim(I) all: 0.46 / R_rim(I) all: 1.67 / % possible all: 90.8

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Processing

Software

Name	Version	Classification
PHENIX	1.13rc2_2986	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UTS

4uts

Resolution: 2.643→37.29 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.19 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2839	2671	5.01 %
R_work	0.2263	-	-
obs	0.2292	53352	94.63 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.643→37.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13863	0	0	257	14120

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	14399
X-RAY DIFFRACTION	f_angle_d	1.417	19430
X-RAY DIFFRACTION	f_dihedral_angle_d	9.13	9255
X-RAY DIFFRACTION	f_chiral_restr	0.078	1985
X-RAY DIFFRACTION	f_plane_restr	0.007	2529

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 (%)
2.643-2.6909	0.3787	123	0.2962	2338	X-RAY DIFFRACTION	84
2.6909-2.7426	0.3605	146	0.2755	2749	X-RAY DIFFRACTION	98
2.7426-2.7986	0.3283	138	0.2711	2639	X-RAY DIFFRACTION	95
2.7986-2.8594	0.3274	140	0.2799	2654	X-RAY DIFFRACTION	94
2.8594-2.9259	0.3494	145	0.2797	2763	X-RAY DIFFRACTION	99
2.9259-2.9991	0.3375	144	0.2666	2727	X-RAY DIFFRACTION	98
2.9991-3.0801	0.3579	145	0.2657	2768	X-RAY DIFFRACTION	98
3.0801-3.1707	0.3537	144	0.2455	2737	X-RAY DIFFRACTION	97
3.1707-3.273	0.273	143	0.2412	2710	X-RAY DIFFRACTION	97
3.273-3.3899	0.2945	141	0.2427	2677	X-RAY DIFFRACTION	96
3.3899-3.5256	0.3092	136	0.2395	2604	X-RAY DIFFRACTION	92
3.5256-3.6859	0.298	142	0.2134	2680	X-RAY DIFFRACTION	95
3.6859-3.8801	0.2867	143	0.2097	2701	X-RAY DIFFRACTION	96
3.8801-4.1229	0.2339	139	0.2084	2656	X-RAY DIFFRACTION	95
4.1229-4.4408	0.2409	140	0.1903	2641	X-RAY DIFFRACTION	93
4.4408-4.887	0.2061	137	0.1861	2598	X-RAY DIFFRACTION	92
4.887-5.5923	0.2495	142	0.1878	2701	X-RAY DIFFRACTION	95
5.5923-7.039	0.2813	139	0.2265	2637	X-RAY DIFFRACTION	92
7.039-37.29	0.2516	144	0.2093	2701	X-RAY DIFFRACTION	93

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	1.4618	0.3853	-0.2142	0.729	0.0661	1.7715	0.3474	0.471	0.0198	-0.1214	-0.1307	-0.0488	-0.1775	0.2279	-0.0007	0.353	-0.0069	-0.024	0.2022	0.0394	0.1491	26.728	19.7843	47.4401
2	2.1866	-0.8818	-0.2934	0.8759	0.0379	0.9387	-0.2087	0.1533	0.1261	-0.2407	-0.1145	-0.0753	-0.135	0.4917	-0.0327	0.3984	0.013	0.0154	0.2325	0.0529	0.2348	24.5286	23.7871	52.2939
3	1.7703	0.1204	0.5666	2.3916	-0.4498	3.9201	0.1442	-0.0204	-0.304	0.0411	-0.0454	-0.4006	-0.4815	0.8994	-0.0254	0.2938	0.0025	0.0303	0.3591	0.0775	0.1938	40.3608	12.2237	58.4504
4	6.4658	-2.2931	-3.9565	2.0503	2.3853	3.4884	-0.1429	0.0676	0.0179	0.0467	-0.0123	0.3286	0.3909	-0.0769	0.0129	0.2925	-0.0114	0.0583	0.1474	0.0413	0.1845	19.9576	14.2124	61.3978
5	3.0776	-0.0876	-1.1013	0.5713	0.4381	1.7964	0.1086	0.2625	0.2153	-0.1365	-0.0583	0.0183	-0.1558	0.0082	0.1062	0.333	0.0704	-0.0222	0.2158	0.0183	0.1015	20.3129	16.6264	53.2504
6	1.0983	-0.9092	0.3495	1.8102	-0.2682	1.7199	-0.0142	0.2531	-0.142	0.3023	0.0016	0.2126	-0.1727	0.0998	-0.0404	0.4472	-0.0988	0.0238	0.1238	0.0245	0.2313	25.1533	18.6722	66.0418
7	3.4823	-4.8517	-0.8326	7.5981	1.2144	1.4766	-0.1377	-0.5055	-0.0499	0.5851	0.0904	0.2964	0.1515	0.1765	-0.035	0.3331	0.0011	0.093	0.2458	0.0169	0.247	24.2672	17.3051	66.9793
8	0.8328	-0.0208	-0.1747	1.1906	0.7299	1.8511	0.319	0.1257	0.0096	0.1342	-0.3734	0.0334	0.1894	-0.0441	-0.0193	0.264	0.0024	0.0322	0.2279	0.0233	0.1997	27.5483	13.2285	64.2006
9	1.3246	-1.3992	1.026	2.3337	-1.6407	2.9264	0.1718	0.0282	0.4092	0.0525	0.0893	-0.0362	-0.6446	-0.0449	0.1627	0.3765	-0.0776	0.0168	0.1982	-0.0077	0.3612	26.124	28.115	57.9117
10	1.7155	-1.2771	1.6659	1.7331	-1.799	3.2253	0.0331	-0.0419	0.1577	0.1427	-0.1868	-0.2663	-0.5441	0.4121	0.0501	0.2517	-0.0286	0.0223	0.4271	0.0083	0.2814	33.9505	24.237	62.1968
11	1.5532	0.169	-0.4816	1.3508	0.3333	1.6259	0.2567	0.1742	0.0644	-0.4181	0.0217	-0.2763	-0.2816	0.239	0.0847	0.2856	-0.0151	0.0452	0.3729	0.0336	0.2499	34.8535	21.5183	-23.6664
12	1.7422	0.4708	-0.0967	0.4207	-0.2725	0.7882	-0.0295	0.0791	0.0443	-0.1746	0.0999	0.0763	0.2185	0.1104	0.7311	0.4155	0.2525	-0.0617	0.4491	0.1572	0.1239	29.3266	25.3585	-24.306
13	1.7828	-0.6218	-0.356	0.9892	-0.0388	1.3486	0.0335	0.3484	0.306	-0.167	-0.0329	-0.1051	-0.3682	0.1048	-0.0397	0.1615	-0.0423	0.0108	0.2742	0.0618	0.279	31.6153	26.2689	-18.6027
14	1.4889	-0.2466	-0.6827	0.3754	-0.0091	0.5442	-0.1492	0.228	-0.1655	0.0091	0.1082	-0.0921	0.0577	0.2147	-0.4273	0.105	0.057	0.0021	0.312	-0.0026	0.5866	47.6071	14.7352	-12.6421
15	6.8884	-3.3915	-5.5685	1.8725	2.5703	4.636	0.1569	0.0137	-0.0893	0.014	0.1196	0.1634	-0.0061	-0.1491	0.0908	0.2259	-0.0221	0.0239	0.3152	0.0616	0.2635	26.1887	17.074	-10.0038
16	5.0186	0.3162	-1.8949	0.7459	-0.1555	2.0237	-0.1226	0.2436	0.0583	-0.3691	-0.0128	0.0458	-0.0589	0.2989	0.0376	0.2372	0.0355	0.0197	0.3032	0.0247	0.2607	31.7011	16.678	-21.2831
17	0.3012	-0.3653	0.1111	0.508	-0.0569	0.1395	-0.0809	-0.0373	0.1454	0.0488	0.0257	0.1014	-0.0927	-0.0585	-0.0345	0.1699	0.1523	-0.0214	0.3408	0.1907	0.5198	13.6731	28.7986	-10.1859
18	1.6915	-0.8053	-0.1813	1.595	0.3268	0.7103	-0.0314	0.139	-0.2452	-0.0691	-0.0151	0.1606	0.0166	0.1091	0.0275	-0.0242	0.0602	-0.0176	0.2473	0.0618	0.4126	32.2243	20.0647	-4.4929
19	1.1381	-0.1426	-0.5412	1.3859	1.1072	2.1598	-0.0989	0.1743	0.0202	0.003	-0.048	-0.0124	-0.0018	0.0451	0.0005	0.1114	-0.0219	0.001	0.201	0.0519	0.2846	33.8094	16.4265	-7.1306
20	1.304	-0.7336	1.0221	1.8691	-0.4185	2.8558	0.1955	0.1999	0.3109	-0.1786	-0.1616	-0.1496	-0.5858	0.2566	0.1039	0.1899	-0.0501	0.0272	0.326	0.023	0.3176	35.5025	29.56	-11.6107
21	1.6901	0.5486	0.466	1.8638	-0.6447	0.8283	0.3008	-0.3072	-0.2501	0.0907	-0.1727	0.1561	0.2287	0.0183	0.2084	0.7157	-0.1412	0.0899	0.4275	-0.0293	0.3451	-1.5199	2.1774	98.7931
22	2.9682	2.6899	0.5013	3.209	0.62	0.9433	0.1179	-0.2041	-0.0587	0.0787	0.0827	0.1736	0.0705	-0.2326	0.3139	0.4941	-0.2964	0.1907	0.4232	-0.0688	0.3289	-1.6312	8.8921	99.2366
23	1.273	-1.0657	0.2597	2.1659	-0.2639	0.0555	0.2735	-0.3438	-0.2385	0.1775	-0.0003	0.5412	0.1694	-0.5743	0.3406	0.5721	-0.1465	0.0257	0.5278	-0.0045	0.3373	-9.1722	2.0956	95.0292
24	1.0081	0.2875	0.1886	0.7201	-0.0678	0.8643	0.1559	-0.3674	-0.043	0.2021	-0.2667	0.2339	0.2082	-0.197	-0.0021	0.4827	-0.1592	0.0509	0.3124	-0.0506	0.2777	1.4182	1.9201	90.1771
25	1.8534	0.9029	-0.8407	0.908	-1.0764	2.3969	0.0312	-0.2392	0.2009	0.4217	-0.084	0.2777	0.448	-0.1597	-0.0098	0.4796	-0.0759	-0.0021	0.326	-0.1834	0.1919	4.1973	11.502	92.3679
26	0.5624	-0.6003	-0.3515	1.8015	0.8277	1.3761	-0.0547	-0.0397	0.2818	0.0832	0.0899	-0.2426	0.3248	-0.2564	0.0272	0.5012	-0.0903	0.0146	0.2484	-0.0126	0.4855	0.2627	5.2766	80.3964
27	0.6697	-0.9687	0.3391	3.0641	-1.1938	1.5018	0.1617	-0.0847	0.084	0.1957	-0.0179	0.1019	-0.1341	-0.1968	-0.0525	0.4748	-0.2602	0.0257	0.1874	0.0015	0.2873	2.4542	7.3	80.3273
28	0.4726	0.4809	0.1468	0.6729	0.5668	2.1722	0.1441	-0.3504	-0.2614	-0.0311	-0.0537	0.2264	0.2631	-0.3211	0.0433	0.3494	-0.1346	0.0198	0.3547	-0.0224	0.4076	-2.5455	-2.8708	84.7226
29	0.8569	0.3472	0.6429	1.4248	0.4569	1.3793	-0.0062	-0.042	0.1065	0.2125	-0.0085	0.2778	0.1726	-0.7213	0.2632	0.4549	-0.2092	0.1051	0.4237	0.0172	0.3641	-10.8197	3.2839	85.1294
30	0.441	-0.1355	0.0289	0.0772	0.1071	0.3787	0.0467	-0.0927	-0.2368	0.0687	-0.0259	0.1547	0.0918	-0.2672	-0.1674	0.1124	-0.3418	0.1816	0.466	-0.0927	0.3261	5.002	7.2574	27.7052
31	0.6354	-0.0411	-0.1833	1.4649	0.3951	0.436	0.2063	-0.3076	-0.2619	-0.0495	-0.0054	0.2265	0.3385	-0.385	0.3059	0.2959	-0.1208	-0.0486	0.4623	-0.0753	0.24	-0.9853	6.5927	25.3264
32	0.6694	0.2338	-0.0672	2.2057	0.2412	1.5228	0.0885	-0.3553	-0.1224	-0.3324	-0.0498	0.2334	-0.1977	-0.2469	0.0241	0.1981	-0.0002	-0.0041	0.2953	-0.0225	0.316	5.646	13.788	20.4357
33	1.5013	-1.2261	-0.3747	1.769	-0.0542	2.4296	-0.3554	-0.024	-0.2423	0.1084	0.3146	-0.1916	0.4919	-0.247	-0.0177	0.3221	-0.1014	-0.0161	0.1998	0.0563	0.4487	4.2186	-8.8108	16.7922
34	1.0773	0.5324	-0.1132	2.2735	-0.5907	1.386	0.1115	0.0051	0.1405	0.0916	-0.0053	0.2323	0.0883	-0.2223	-0.0329	0.1078	-0.1276	0.0477	0.2343	-0.0477	0.3393	11.7989	6.8314	20.8632
35	1.189	-0.6716	0.3626	0.7466	-0.218	0.1105	0.0743	0.0197	0.2013	-0.0562	-0.0699	0.1362	-0.2703	-0.3132	0.2607	0.1332	0.1962	0.0578	0.2482	-0.0121	0.545	9.7541	26.4906	13.68
36	1.1153	-0.5763	-0.1482	1.7872	0.4542	1.3083	-0.0491	-0.0706	0.0695	0.0516	-0.0663	0.0281	-0.037	-0.177	-0.0963	0.052	0.059	-0.0965	0.3197	-0.0592	0.2871	7.1273	4.9962	8.4031
37	0.7982	0.0795	-0.0771	0.49	-0.0729	0.665	0.0626	-0.112	0.1751	0.0084	-0.0593	0.0265	0.0391	-0.3626	-0.0461	-0.0304	-0.1046	-0.0969	0.231	-0.0367	0.4438	8.8164	9.9807	9.0561
38	0.9642	0.4634	0.2465	1.1004	0.0227	0.5248	0.0921	-0.15	-0.0174	0.1656	0.029	0.0331	-0.0104	-0.2098	0.2167	0.155	-0.1595	-0.0736	0.2086	-0.0297	0.3998	4.0033	-0.3027	13.3837
39	1.4801	0.5597	0.666	0.58	0.7654	2.3333	-0.0229	-0.2605	0.0583	-0.0824	-0.0608	0.295	-0.0768	-0.3781	0.1187	0.2208	-0.2093	0.1313	0.3226	0.0127	0.4322	-4.2501	6.3888	14.2874
40	1.3014	0.5035	0.358	1.4154	0.6226	1.4836	0.2078	-0.116	-0.0383	0.2229	-0.2238	0.1957	-0.1414	0.1482	-0.0313	0.3996	-0.2876	0.0469	0.5855	-0.0554	0.3005	28.2871	19.0867	98.8659
41	2.1913	1.9212	-0.5699	2.2328	-0.5823	1.4691	0.1668	-0.1533	-0.0842	0.2116	-0.1151	-0.0229	0.1712	0.0781	-0.0794	0.5973	-0.221	-0.1125	0.363	0.0251	0.2231	28.6008	12.3776	99.3906
42	0.7968	0.321	0.0025	2.216	0.1207	1.5984	0.1325	-0.4035	0.116	0.0511	-0.1202	-0.1466	0.0314	0.0779	-0.0052	0.3755	-0.0551	0.0009	0.3878	0.0698	0.311	30.6513	13.8154	93.7727
43	0.8493	0.427	0.4879	1.0288	-0.1198	1.1792	0.0791	-0.205	0.1795	0.3515	-0.1763	0.1475	-0.2835	-0.0748	0.0351	0.5638	-0.2636	0.0185	0.4628	-0.0783	0.1894	29.2163	33.1477	87.6256
44	0.1928	0.1288	0.2424	5.3874	3.9642	3.1036	0.0715	0.1549	-0.1201	-0.0821	-0.3504	0.1824	-0.1933	0.2157	-0.0041	0.4814	-0.0912	-0.0141	0.3215	-0.097	0.2448	19.907	13.5502	84.771
45	0.8959	0.4051	-0.0935	1.8164	0.3928	1.985	0.1396	-0.1801	0.0376	0.0935	0.001	0.1583	-0.132	0.2066	0.1577	0.557	-0.1604	0.0431	0.3161	0.129	0.1492	22.5504	18.8327	96.4361
46	2.9531	-0.4541	-0.1154	2.5446	-0.0134	1.7641	0.332	-0.0361	-0.2176	0.3225	-0.1749	-0.1039	0.5918	0.2039	0.064	0.6144	-0.0226	-0.1353	0.1909	-0.0253	0.2975	23.3827	-2.6988	85.1721
47	1.9812	-1.7201	0.1444	3.4677	-0.5362	1.8473	-0.002	0.0067	0.2091	0.3179	-0.0853	0.145	0.1169	0.0408	-0.0422	0.4256	-0.1314	0.0279	0.2215	-0.0294	0.2106	26.2951	18.6836	79.7017
48	1.2632	-1.0798	-0.8022	3.0577	1.3313	1.4776	0.1186	-0.3051	-0.0513	0.129	-0.0695	-0.0217	0.0207	0.2079	-0.0807	0.5011	-0.1399	-0.0897	0.22	0.0078	0.1644	24.6191	13.7177	80.4546
49	1.1658	-0.869	-0.8625	2.0179	0.1016	0.8939	-0.0376	-0.2972	0.241	0.2689	-0.0098	-0.2623	-0.0012	0.2104	0.2038	0.2713	-0.2123	-0.0701	0.2663	0.0518	0.3184	29.542	23.9444	84.6688
50	0.9294	0.1154	-0.7299	0.6628	-0.3033	1.9078	-0.0412	-0.1595	-0.095	0.115	-0.0242	-0.1573	0.1934	0.4921	0.0906	0.3276	-0.1704	-0.0831	0.4914	-0.0541	0.4106	37.234	16.7442	86.0482
51	1.1981	1.0048	-0.3533	1.4121	0.6163	2.1773	0.2062	-0.2585	0.0865	-0.1336	0.0014	0.1532	-0.3466	0.1848	0.0649	0.226	0.0111	-0.091	0.2068	0.0642	0.4844	34.5451	22.0883	27.4256
52	6.2001	5.1	-1.5438	5.9587	-2.2459	2.7941	0.221	-0.0924	-0.1546	0.2995	-0.0421	-0.2934	-0.0253	0.1245	-0.0126	0.1163	0.0041	-0.0137	0.3415	0.0066	0.2721	34.7631	15.422	27.977
53	0.7074	0.8791	-0.1507	3.6929	-1.3187	1.7073	0.0614	-0.4056	0.1291	0.0745	0.0899	-0.4541	-0.0582	0.4167	0.0934	0.2441	-0.1056	0.0283	0.3538	-0.0857	0.2607	40.6672	20.2329	25.2121
54	0.9464	0.3189	0.0753	2.8002	-0.2823	0.8184	0.1055	-0.4138	0.1717	-0.0199	-0.2163	0.0535	0.0708	0.214	-0.0819	0.1017	0.0709	-0.0954	0.2625	0.0702	0.354	34.0648	12.9801	20.4865
55	2.2157	-0.7102	-0.0514	1.9174	0.4344	2.728	0.0247	-0.3621	0.5003	0.2543	-0.0832	0.2251	-0.5631	0.4437	-0.0783	0.3574	-0.1235	0.0282	0.2606	-0.0418	0.3756	35.5619	35.5877	16.764
56	1.3836	0.3191	-0.156	3.3425	0.9669	1.7572	0.1272	0.019	0.0202	0.1094	-0.1312	-0.1196	-0.0979	0.1619	-0.0444	0.1337	-0.0756	-0.0294	0.2458	0.0197	0.2811	27.5264	20.1568	18.8151
57	0.4752	0.5262	-0.1445	1.5525	-0.3708	1.5691	0.1613	-0.0736	-0.3399	0.2253	-0.1579	0.0179	-0.1426	-0.052	0.273	0.0879	-0.0008	-0.1415	0.2318	-0.0503	0.3636	29.1273	10.0089	19.635
58	0.7734	-0.0775	0.3328	1.5343	-0.2983	0.8425	0.0895	-0.0343	0.1238	-0.0065	-0.09	0.1187	-0.0748	0.2636	-0.0994	0.0614	-0.0164	-0.0493	0.234	0.0637	0.3432	32.4118	21.7616	8.332
59	0.9242	-1.3705	-0.9694	4.601	1.8203	2.0908	0.1527	-0.0403	0.1905	-0.1365	-0.0818	-0.1755	0.0983	0.0675	0.01	0.1324	-0.0622	-0.0235	0.2868	0.037	0.2749	30.886	16.8868	9.038
60	0.5673	0.5491	-0.1175	0.7659	-0.6376	1.9629	0.0544	0.0895	0.3369	0.1698	-0.0008	-0.1717	-0.2028	0.0792	-0.017	0.2038	-0.0821	-0.0256	0.2074	-0.0382	0.3211	35.698	27.159	13.3786
61	1.2481	0.7299	-0.7619	0.7942	-0.6574	1.9263	-0.1141	-0.1144	-0.0897	0.0527	-0.1612	-0.2154	-0.0874	0.5799	-0.2487	0.2193	-0.0975	-0.1007	0.3782	0.003	0.2841	43.5117	19.974	14.7528
62	0.8337	-0.1611	-0.1546	1.2041	-0.1096	2.2506	0.0281	0.396	0.1582	-0.0675	-0.0233	0.2593	0.3171	-0.4511	0.0253	0.394	-0.0261	-0.0492	0.3036	-0.0579	0.2565	0.6882	0.926	47.4782
63	1.052	-0.0236	-0.0095	0.7477	-0.099	1.1179	-0.0431	0.2009	0.0644	-0.0641	-0.0406	0.15	0.1429	-0.2189	0.0202	0.3609	0.0098	-0.0466	0.2393	-0.0485	0.2785	1.3621	3.2287	55.2683
64	1.1239	-1.1133	-0.6175	2.0541	0.4057	1.5268	-0.1712	0.1383	0.0632	0.4619	0.0217	0.1216	0.3586	-0.0821	0.0091	0.3962	-0.0145	-0.0431	0.2049	-0.0382	0.3203	2.1176	2.1666	66.1027
65	2.9546	-4.191	0.9134	5.9953	-1.4098	1.2976	-0.246	-0.2502	0.1853	0.5686	0.1286	-0.2703	0.0475	-0.1682	0.0304	0.3512	0.0488	-0.0531	0.2715	-0.1496	0.3221	2.9702	3.6544	66.9084
66	1.4894	-0.3856	0.2451	1.0854	-0.7326	2.2157	0.2029	0.3235	-0.081	0.1903	-0.2974	0.2427	0.0723	-0.1697	0.0018	0.3057	-0.0386	-0.0229	0.2572	-0.1209	0.3127	-0.2542	7.638	64.0629
67	1.447	-0.9654	-0.8652	1.6338	1.002	2.0253	0.2388	0.3298	-0.2985	-0.2403	-0.116	0.2075	0.3155	-0.3805	0.1574	0.4146	-0.1107	-0.022	0.2857	-0.0381	0.4175	-2.3863	-5.5197	59.7271
68	1.9967	0.0714	0.5859	0.8535	-0.0553	1.8503	0.275	0.4045	0.1025	-0.2207	-0.1272	0.3598	0.0515	-0.5102	0.014	0.3397	0.0046	-0.0709	0.3982	0.0119	0.3772	4.7986	5.2216	-23.7547
69	6.0909	2.1188	-1.8419	1.9885	-0.4049	0.9244	0.0933	0.2148	-0.3482	-0.2214	-0.1116	-0.0774	0.2525	-0.3745	-0.0202	0.2575	0.0218	-0.0572	0.4311	-0.1231	0.2439	10.3348	1.2807	-24.3067
70	1.7048	-0.355	-0.0215	0.6637	-0.5795	0.5968	0.0965	0.2641	-0.1766	-0.312	-0.1086	0.315	0.3613	-0.3117	-0.0373	0.2424	-0.0256	-0.0663	0.3792	-0.1046	0.3556	9.9977	-0.8972	-19.6976
71	0.1748	-0.1874	0.3863	0.979	0.0081	1.8461	-0.0768	0.2152	0.1589	0.1382	-0.0877	0.3457	-0.3905	-0.4994	-0.0478	0.2764	0.0475	-0.0753	0.3877	0.0669	0.4435	-6.538	10.8448	-13.1924
72	6.4779	-2.9296	4.2974	1.5607	-2.2009	3.4101	-0.0008	0.1159	0.0074	-0.0663	-0.2031	-0.1647	0.0342	-0.0092	-0.023	0.2603	-0.0551	-0.1008	0.277	0.0036	0.2782	13.5098	9.5198	-10.0025
73	2.5395	0.0942	0.6441	1.0743	-0.2458	1.3762	0.0554	0.438	-0.1316	-0.3025	-0.188	0.1868	0.1498	-0.0719	0.0135	0.1706	0.0783	-0.0233	0.3596	-0.0673	0.3336	13.9828	5.9802	-17.5816
74	1.0933	-1.256	-0.0974	1.6631	0.1461	1.0033	-0.0297	0.027	0.219	0.1486	-0.0155	-0.0649	0.122	-0.0921	-0.2423	0.1041	0.0267	-0.087	0.2939	-0.0434	0.4397	7.3655	6.6483	-4.5057
75	1.4966	-0.3396	0.086	1.0093	-0.4398	1.1424	0.1209	0.1727	-0.0672	0.0392	0.0356	0.1479	-0.1963	-0.1824	0.0295	0.0773	0.204	-0.1589	0.2956	-0.1074	0.4441	5.9269	10.3041	-7.2364
76	0.8035	0.4553	0.0156	0.6588	-0.7373	1.5908	0.0677	0.0731	-0.1593	-0.1807	-0.1121	0.0993	0.461	-0.1573	0.1242	-0.0112	-0.1893	-0.0672	0.3233	-0.0371	0.3397	4.1404	-2.8323	-11.614

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 32 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 33 through 65 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 66 through 86 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 87 through 99 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 100 through 133 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 134 through 151 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 152 through 163 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 164 through 188 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 189 through 205 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 206 through 220 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 3 through 20 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 21 through 32 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 33 through 68 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 69 through 86 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 87 through 99 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 100 through 123 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 124 through 135 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 136 through 163 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 164 through 188 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 189 through 220 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 3 through 20 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 21 through 32 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 33 through 44 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 45 through 110 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 111 through 133 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 134 through 151 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 152 through 179 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 180 through 200 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 201 through 228 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 3 through 32 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 33 through 46 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 47 through 66 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 67 through 86 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 87 through 123 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 124 through 135 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 136 through 151 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 152 through 179 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 180 through 200 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 201 through 228 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 3 through 20 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 21 through 32 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 33 through 68 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 69 through 86 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 87 through 99 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 100 through 123 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 124 through 135 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 136 through 151 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 152 through 179 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 180 through 200 )
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 201 through 228 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 3 through 20 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 21 through 32 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 33 through 46 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 47 through 66 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 67 through 86 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 87 through 112 )
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 113 through 135 )
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 136 through 151 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 152 through 179 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 180 through 200 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 201 through 228 )
62	X-RAY DIFFRACTION	62	chain 'G' and (resid 3 through 32 )
63	X-RAY DIFFRACTION	63	chain 'G' and (resid 33 through 133 )
64	X-RAY DIFFRACTION	64	chain 'G' and (resid 134 through 151 )
65	X-RAY DIFFRACTION	65	chain 'G' and (resid 152 through 163 )
66	X-RAY DIFFRACTION	66	chain 'G' and (resid 164 through 188 )
67	X-RAY DIFFRACTION	67	chain 'G' and (resid 189 through 220 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 3 through 20 )
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 21 through 32 )
70	X-RAY DIFFRACTION	70	chain 'H' and (resid 33 through 61 )
71	X-RAY DIFFRACTION	71	chain 'H' and (resid 65 through 86 )
72	X-RAY DIFFRACTION	72	chain 'H' and (resid 87 through 99 )
73	X-RAY DIFFRACTION	73	chain 'H' and (resid 100 through 135 )
74	X-RAY DIFFRACTION	74	chain 'H' and (resid 136 through 163 )
75	X-RAY DIFFRACTION	75	chain 'H' and (resid 164 through 188 )
76	X-RAY DIFFRACTION	76	chain 'H' and (resid 189 through 220 )

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