PDB-7rrh: Crystal structure of fast switching R66M/M159T mutant of fluoresc...

ID or keywords:

Entry

Database: PDB / ID: 7rrh

Title

Crystal structure of fast switching R66M/M159T mutant of fluorescent protein Dronpa (Dronpa2)

Components

Fluorescent protein Dronpa

Keywords

FLUORESCENT PROTEIN / Dronpa2

Function / homology

Green fluorescent protein, GFP / Green fluorescent protein-related / Green fluorescent protein / 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: 1.747 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_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.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	7rrh.cif.gz	555.9 KB	Display	PDBx/mmCIF format
PDB format	pdb7rrh.ent.gz	459.9 KB	Display	PDB format
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Validation report

Summary document	7rrh_validation.pdf.gz	490.8 KB	Display	wwPDB validaton report
Full document	7rrh_full_validation.pdf.gz	505.5 KB	Display
Data in XML	7rrh_validation.xml.gz	57.7 KB	Display
Data in CIF	7rrh_validation.cif.gz	80.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rr/7rrh ftp://data.pdbj.org/pub/pdb/validation_reports/rr/7rrh	HTTPS FTP

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Related structure data

Related structure data	7rriC 7rrjC 7rrkC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4hq8-1 2z1o-d 3vic-2 1zux-d 2h8q-1 4ppk-d 4ljc-d 4izn-3 1zgo-d 2vvi-d 4ljb-d 3tmr-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

174 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Fluorescent protein Dronpa

F: Fluorescent protein Dronpa

A: 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)

2

B: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

D: 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)

Unit cell

Length a, b, c (Å)	186.629, 71.536, 108.271
Angle α, β, γ (deg.)	90.00, 110.12, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	E-336- HOH

#1: Protein	Fluorescent protein Dronpa Mass: 28935.580 Da / Num. of mol.: 6 / Mutation: R66M/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 Mass: 18.015 Da / Num. of mol.: 861 / 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: 1.95 Å³/Da / Density % sol: 37.07 %
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 16, 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: 1.747→37.77 Å / Num. obs: 132790 / % possible obs: 98.2 % / Redundancy: 13.5 % / B_iso Wilson estimate: 32.3 Å² / CC_1/2: 1 / CC star: 1 / R_merge(I) obs: 0.069 / R_pim(I) all: 0.019 / R_rim(I) all: 0.071 / Net I/σ(I): 18.4
Reflection shell	Resolution: 1.747→1.813 Å / Redundancy: 12.8 % / R_merge(I) obs: 1.85 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 12922 / CC_1/2: 0.714 / CC star: 0.913 / R_pim(I) all: 0.53 / R_rim(I) all: 1.92 / % possible all: 96.4

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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: 1.747→37.768 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.68 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2022	6641	5 %
R_work	0.1764	-	-
obs	0.1777	132790	97.83 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.747→37.768 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10344	0	0	861	11205

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	10907
X-RAY DIFFRACTION	f_angle_d	1.328	14762
X-RAY DIFFRACTION	f_dihedral_angle_d	5.277	8893
X-RAY DIFFRACTION	f_chiral_restr	0.066	1504
X-RAY DIFFRACTION	f_plane_restr	0.007	1932

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.747-1.7668	0.3723	185	0.3891	3513	X-RAY DIFFRACTION	83
1.7668-1.7875	0.396	223	0.3479	4228	X-RAY DIFFRACTION	97
1.7875-1.8093	0.3875	216	0.3286	4125	X-RAY DIFFRACTION	97
1.8093-1.8323	0.3675	219	0.306	4141	X-RAY DIFFRACTION	97
1.8323-1.8564	0.3157	220	0.2717	4202	X-RAY DIFFRACTION	99
1.8564-1.8818	0.2891	225	0.2555	4280	X-RAY DIFFRACTION	99
1.8818-1.9087	0.2755	220	0.2466	4169	X-RAY DIFFRACTION	99
1.9087-1.9372	0.2706	223	0.2438	4242	X-RAY DIFFRACTION	99
1.9372-1.9674	0.2734	224	0.2265	4228	X-RAY DIFFRACTION	99
1.9674-1.9997	0.242	223	0.2158	4248	X-RAY DIFFRACTION	99
1.9997-2.0342	0.2552	221	0.2117	4185	X-RAY DIFFRACTION	99
2.0342-2.0711	0.274	221	0.2204	4215	X-RAY DIFFRACTION	99
2.0711-2.111	0.2638	223	0.206	4234	X-RAY DIFFRACTION	99
2.111-2.1541	0.2376	221	0.2069	4192	X-RAY DIFFRACTION	98
2.1541-2.2009	0.3032	216	0.2075	4095	X-RAY DIFFRACTION	96
2.2009-2.2521	0.2533	224	0.1982	4245	X-RAY DIFFRACTION	99
2.2521-2.3084	0.2273	224	0.2001	4255	X-RAY DIFFRACTION	99
2.3084-2.3708	0.219	223	0.1959	4251	X-RAY DIFFRACTION	99
2.3708-2.4406	0.223	223	0.1888	4254	X-RAY DIFFRACTION	99
2.4406-2.5193	0.2327	224	0.1921	4242	X-RAY DIFFRACTION	99
2.5193-2.6093	0.2186	223	0.1921	4231	X-RAY DIFFRACTION	99
2.6093-2.7138	0.2297	224	0.18	4250	X-RAY DIFFRACTION	98
2.7138-2.8373	0.2284	219	0.1881	4162	X-RAY DIFFRACTION	96
2.8373-2.9868	0.2153	223	0.1953	4249	X-RAY DIFFRACTION	99
2.9868-3.1738	0.1899	226	0.1862	4276	X-RAY DIFFRACTION	99
3.1738-3.4187	0.2102	225	0.171	4286	X-RAY DIFFRACTION	99
3.4187-3.7625	0.1754	225	0.1587	4284	X-RAY DIFFRACTION	99
3.7625-4.3063	0.1611	220	0.1411	4167	X-RAY DIFFRACTION	96
4.3063-5.4229	0.1292	228	0.1179	4330	X-RAY DIFFRACTION	99
5.4229-37.768	0.1692	230	0.1572	4370	X-RAY DIFFRACTION	98

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	4.8497	0.2743	2.0077	1.5389	0.4306	3.4337	-0.0335	0.578	-0.6007	-0.133	0.2127	0.1676	0.1259	-0.0237	-0.0091	0.2881	-0.0673	0.0388	0.459	-0.0152	0.3053	57.242	6.118	45.451
2	8.1423	-1.0876	2.4778	2.8991	-1.463	3.6469	-0.3033	-0.3774	-0.9557	-0.1175	0.2796	0.2747	-0.0127	-0.3408	0.0193	0.3122	-0.0263	0.0622	0.3886	-0.0129	0.2837	59.722	4.764	53.506
3	5.5598	-2.3433	4.698	4.0778	-3.1228	5.8355	0.0526	-0.0491	-0.7002	-0.5261	0.3058	0.4925	0.4569	-0.6206	-0.2763	0.3384	-0.03	0.0582	0.528	-0.0176	0.3352	52.799	7.609	51.03
4	1.7306	0.0199	0.3129	1.1236	-0.1326	1.8556	-0.1356	-0.0053	-0.0568	-0.0786	0.1024	0.0998	-0.1084	-0.1609	0.0067	0.249	0.0013	0.0334	0.3744	-0.0088	0.2264	61.955	14.016	48.52
5	1.5444	0.008	-0.1506	1.1001	-0.3152	6.8953	-0.0411	0.1072	0.1971	-0.1557	0.1115	0.168	-0.4713	0.0723	-0.0742	0.3843	0.0457	-0.0174	0.4668	-0.0074	0.2922	60.837	24.851	47.971
6	1.7106	0.2444	-0.0461	2.1133	0.8215	2.3699	-0.089	0.1787	0.1561	-0.2794	0.1162	0.0848	-0.4513	-0.013	0.0091	0.2881	0.0227	-0.0019	0.3624	0.0243	0.2338	62.252	21.797	44.032
7	2.1234	-0.0244	-0.4809	4.3767	-3.9118	6.3662	-0.0214	-0.053	-0.1275	0.2011	0.0662	0.2805	-0.2827	-0.4181	-0.0719	0.2509	0.0079	0.0273	0.4411	-0.0169	0.2686	54.022	14.986	56.672
8	2.973	0.3885	0.4737	3.6782	-2.7588	5.1602	-0.2925	-0.0311	0.231	0.0564	0.3319	0.5478	-0.3188	-0.8976	-0.106	0.3095	0.0873	-0.0055	0.5007	-0.0094	0.349	50.097	19.805	48.731
9	2.6044	-0.0544	0.3676	2.7946	-0.4362	5.6578	-0.0192	0.3062	-0.4113	-0.3255	-0.0443	0.0419	0.8212	0.3034	-0.0157	0.3409	-0.069	-0.0059	0.3342	-0.0342	0.3397	27.599	-2.042	70.101
10	1.9785	0.3905	-0.1784	1.2186	-0.0157	2.0888	-0.0457	0.1672	-0.146	-0.1941	0.0433	0.0955	0.2022	-0.0889	-0.0035	0.2847	-0.0524	0.0021	0.3521	-0.0256	0.3124	30.407	5.117	71.577
11	1.8912	-0.0043	0.571	0.8432	0.0898	1.1641	-0.1035	0.0819	0.0926	-0.1036	0.0236	0.2299	0.0656	-0.2879	0.0765	0.2397	-0.0471	0.0096	0.3782	0.0021	0.3272	25.029	13.588	80.279
12	3.2159	-0.7856	-0.746	1.1998	0.1173	1.8044	-0.1585	0.1489	-0.0708	-0.1087	0.0379	0.1349	0.097	-0.0713	0.1236	0.2469	-0.0631	0.019	0.3499	-0.0349	0.3219	32.614	14.326	76.152
13	3.6839	3.1556	-0.3848	4.1551	-0.1748	2.0522	-0.2642	0.5149	0.3651	-0.7217	0.2157	0.6274	0.1043	-0.3219	-0.0457	0.293	-0.046	-0.0905	0.4975	0.0269	0.4279	21.739	10.958	68.267
14	2.416	-0.8372	1.1876	1.6751	-0.9209	3.8803	-0.1418	0.0563	0.3821	-0.1126	-0.0282	-0.0925	-0.5558	-0.1994	0.1868	0.4068	0.0117	-0.0813	0.3124	0.0006	0.4285	30.408	45.471	80.899
15	2.8839	-0.4687	-1.0173	4.2158	0.5187	3.469	-0.2187	0.3046	0.1672	-0.4444	-0.0691	0.4727	-0.428	-0.7692	0.3129	0.3674	0.0656	-0.1029	0.5753	-0.0364	0.4542	13.239	37.501	73.743
16	2.8249	-0.4179	0.5534	1.631	-0.6118	3.0712	-0.3316	-0.184	0.2883	-0.0922	0.1756	0.186	-0.4541	-0.2316	0.1685	0.3277	0.0362	-0.0704	0.3366	-0.0445	0.3786	26.621	39.554	86.932
17	1.238	-0.4622	-0.1973	1.0704	0.1127	1.8228	-0.0625	0.1053	-0.0421	-0.1579	-0.0688	-0.0477	-0.0198	-0.0596	0.1334	0.2706	-0.0141	0.0081	0.3688	0.0112	0.3143	33.338	29.746	82.613
18	3.1328	-0.3332	-0.253	1.8097	0.692	2.8304	-0.1664	-0.2345	0.0353	-0.0589	-0.0044	0.1797	-0.1651	-0.4483	0.1783	0.2686	0.0198	-0.0099	0.3293	-0.0155	0.3255	24.024	30.671	81.893
19	4.4651	2.2395	1.1348	4.0753	0.4669	2.5408	-0.2543	0.3429	0.1454	-0.5651	-0.0086	-0.2535	-0.4725	0.0161	0.1954	0.3744	-0.0156	0.0192	0.3357	0.0399	0.3727	32.504	38.039	73.26
20	4.7898	-0.4169	2.2826	2.1085	-0.5449	4.0156	-0.309	-0.3466	0.3298	0.3372	0.0934	-0.0742	-0.5945	0.5347	0.2861	0.3993	0.0932	-0.037	0.6788	-0.1648	0.4078	34.59	39.855	114.374
21	3.4233	-0.2617	0.5389	1.8492	0.6545	3.1212	-0.1815	-0.6384	0.2124	0.2696	0.0394	0.0292	-0.0524	-0.0949	0.114	0.3241	0.1077	0.0084	0.6761	-0.1487	0.3807	28.228	36.116	113.212
22	1.6546	0.1254	0.4671	1.9819	0.0891	2.2707	-0.2662	-0.5933	0.1839	0.297	0.1492	-0.3028	-0.0701	0.4608	0.1511	0.2687	0.1233	-0.0343	0.6754	-0.086	0.307	41.006	28.836	109.641
23	3.5047	1.291	1.9218	2.5827	1.2785	5.1654	-0.1957	-0.5495	0.1815	0.1293	0.1763	-0.1399	-0.4598	0.258	0.1229	0.3074	0.0451	-0.042	0.6132	-0.1333	0.376	35.568	39.161	108.023
24	1.7614	0.1336	0.3855	1.4676	0.3469	1.7869	-0.1928	-0.3274	-0.1391	0.1556	-0.0079	0.1786	0.2181	-0.2958	0.1552	0.2778	0.0424	0.0638	0.5565	-0.0072	0.3104	27.032	24.512	104.174
25	2.5032	2.4795	-0.7468	2.5776	-0.4677	0.6959	-0.2762	-0.0073	-0.2914	0.0099	0.1189	-0.1511	0.2783	-0.0743	0.1071	0.3038	0.074	0.0411	0.5926	-0.0291	0.288	33.076	22.178	105.125
26	2.6499	0.7679	0.0989	2.1458	-0.2128	2.6529	-0.1166	-0.3039	0.1986	0.1623	0.0419	-0.0335	0.253	0.0588	0.059	0.3047	0.0832	0.0242	0.5635	-0.0552	0.3374	38.276	25.219	105.889
27	5.0395	-1.935	-0.4424	1.9	1.1137	1.6623	-0.4204	-0.9951	-0.1517	0.7259	0.2335	0.0759	0.4693	-0.2007	0.1124	0.4408	0.1313	0.0609	0.7729	-0.003	0.3403	29.152	26.54	116.616
28	1.6494	0.1891	-1.2674	2.7419	-1.1222	4.365	-0.0435	-0.4814	-0.594	0.4864	0.1309	0.0813	0.8857	-0.2353	0.0518	0.6276	-0.0812	-0.0193	0.5715	0.1697	0.4907	35.515	-9.872	101.043
29	1.899	-0.5557	-0.9511	2.4517	-1.6052	2.271	0.0873	-0.2138	-0.451	0.25	0.2121	-0.2845	0.7349	0.2182	-0.2054	0.5946	-0.0824	-0.1206	0.3771	0.0779	0.4597	40.828	-8.979	96.974
30	1.9751	-0.0794	-0.1642	2.0544	0.4126	1.8953	0.0128	-0.4732	-0.29	0.5756	0.1311	0.2096	0.584	-0.2869	-0.0926	0.4853	-0.0787	0.0111	0.4648	0.1351	0.3077	33.978	-2.817	101.674
31	1.5427	-0.0203	0.6691	1.5504	0.5145	1.7923	-0.0751	-0.3352	0.021	0.2939	0.1781	-0.0424	0.3409	-0.0193	-0.1111	0.3117	0.0022	0.0078	0.4175	0.0364	0.3117	39.616	9.123	97.549
32	2.5772	2.5043	-1.8142	3.067	-1.1937	1.805	0.0391	-0.0718	0.5647	0.2893	0.0594	0.2771	0.3529	-0.2822	-0.0888	0.3224	-0.0317	0.0248	0.5403	0.0323	0.2784	34.797	10.606	101.768
33	2.7049	0.857	-0.1976	2.2976	0.1511	1.8436	-0.073	-0.3962	-0.0437	0.4073	0.1492	0.2275	0.5492	-0.3418	-0.0881	0.3871	-0.0577	0.0596	0.5071	0.0864	0.2874	30.26	6.734	102.594
34	6.5147	-2.6873	-1.6985	3.2779	1.4115	2.6363	-0.0842	-0.562	-0.1862	0.7567	0.2343	-0.2054	0.6325	0.0713	-0.3191	0.6033	0.0105	-0.1032	0.5353	0.0465	0.3581	42.731	1.124	106.836
35	0.4158	-0.1957	-0.3666	1.6993	0.4383	1.9613	-0.1435	0.2993	0.8752	-0.2148	0.2005	0.2072	-0.5138	-0.5097	-0.1336	0.8707	0.1469	-0.2577	0.4326	0.1541	0.8589	59.749	53.861	43.923
36	2.1724	-0.1553	-0.1701	4.4828	-0.3503	2.5572	-0.1398	-0.1596	0.6324	0.6963	0.48	0.4508	-0.2519	-0.4347	-0.2336	0.6949	0.3086	-0.0414	0.7073	-0.0058	0.7201	48.22	45.384	59.108
37	2.1551	-0.4731	-0.1302	1.4402	-0.1304	0.6973	-0.25	0.2922	0.7823	-0.0417	0.084	0.1301	-0.6022	-0.2843	0.0368	0.7586	0.0837	-0.1994	0.3963	0.0364	0.6176	66.918	48.178	47.107
38	1.5031	0.4486	-0.649	1.1342	-0.4235	5.549	-0.072	0.0707	0.5277	-0.0463	0.3062	0.2587	-0.4947	-0.4545	-0.041	0.6282	0.1099	-0.1351	0.4357	0.0217	0.4451	59.664	37.256	49.37
39	2.2594	-0.9285	-2.4638	1.5743	1.7666	3.1224	-0.1716	0.1842	0.4607	-0.0869	0.2168	0.0407	-0.0536	0.2814	-0.085	0.7001	0.0249	-0.1227	0.4938	0.0597	0.4194	62.507	37.273	48.167
40	2.8976	0.507	-0.3598	1.6925	0.8705	1.81	-0.1267	0.0947	0.5643	0.0054	0.0702	0.1659	-0.3285	-0.5538	0.0091	0.5639	0.1432	-0.1019	0.3996	-0.0026	0.4147	60.777	40.006	52.746
41	0.3236	-0.1024	-0.9429	2.1939	-1.5929	4.1556	-0.315	0.6905	0.8221	-0.3075	-0.196	0.5826	-0.4457	-0.7935	-0.6094	0.6899	0.1855	-0.393	0.681	0.4199	0.6084	54.404	44.336	41.225

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 3:20 )	A	3 - 20
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 21:32 )	A	21 - 32
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 33:46 )	A	33 - 46
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 47:135 )	A	47 - 135
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 136:163 )	A	136 - 163
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 164:188 )	A	164 - 188
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 189:205 )	A	189 - 205
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 206:220 )	A	206 - 220
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 3:32 )	B	3 - 32
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 33:123 )	B	33 - 123
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 124:163 )	B	124 - 163
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 164:188 )	B	164 - 188
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 189:219 )	B	189 - 219
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 3:68 )	C	3 - 68
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 69:86 )	C	69 - 86
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 87:123 )	C	87 - 123
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 124:163 )	C	124 - 163
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 164:188 )	C	164 - 188
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 189:220 )	C	189 - 220
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 3:20 )	D	3 - 20
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 21:68 )	D	21 - 68
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 69:99 )	D	69 - 99
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 100:123 )	D	100 - 123
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 124:151 )	D	124 - 151
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 152:163 )	D	152 - 163
26	X-RAY DIFFRACTION	26	( CHAIN D AND RESID 164:188 )	D	164 - 188
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 189:220 )	D	189 - 220
28	X-RAY DIFFRACTION	28	( CHAIN E AND RESID 4:20 )	E	4 - 20
29	X-RAY DIFFRACTION	29	( CHAIN E AND RESID 21:32 )	E	21 - 32
30	X-RAY DIFFRACTION	30	( CHAIN E AND RESID 33:123 )	E	33 - 123
31	X-RAY DIFFRACTION	31	( CHAIN E AND RESID 124:151 )	E	124 - 151
32	X-RAY DIFFRACTION	32	( CHAIN E AND RESID 152:163 )	E	152 - 163
33	X-RAY DIFFRACTION	33	( CHAIN E AND RESID 164:188 )	E	164 - 188
34	X-RAY DIFFRACTION	34	( CHAIN E AND RESID 189:218 )	E	189 - 218
35	X-RAY DIFFRACTION	35	( CHAIN F AND RESID 5:68 )	F	5 - 68
36	X-RAY DIFFRACTION	36	( CHAIN F AND RESID 69:86 )	F	69 - 86
37	X-RAY DIFFRACTION	37	( CHAIN F AND RESID 87:135 )	F	87 - 135
38	X-RAY DIFFRACTION	38	( CHAIN F AND RESID 136:151 )	F	136 - 151
39	X-RAY DIFFRACTION	39	( CHAIN F AND RESID 152:163 )	F	152 - 163
40	X-RAY DIFFRACTION	40	( CHAIN F AND RESID 164:188 )	F	164 - 188
41	X-RAY DIFFRACTION	41	( CHAIN F AND RESID 189:220 )	F	189 - 220

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