PDB-6g31: Crystal structure of human geranylgeranyl diphosphate synthase mu...

ID or keywords:

Entry

Database: PDB / ID: 6g31

Title

Crystal structure of human geranylgeranyl diphosphate synthase mutant D188Y bound to zoledronate

Components

Geranylgeranyl pyrophosphate synthase

Keywords

TRANSFERASE / geranylgeranyl diphosphate synthase /

mevalonate pathway /

prenyltransferase / GGPPS /

bisphosphonates

Function / homology

Function and homology information

isoprenoid metabolic process / geranylgeranyl diphosphate biosynthetic process / geranylgeranyl diphosphate synthase /

farnesyltranstransferase activity /

Transferases; Transferring alkyl or aryl groups, other than methyl groups / geranyl diphosphate biosynthetic process /

dimethylallyltranstransferase / farnesyl diphosphate biosynthetic process / (2E,6E)-farnesyl diphosphate synthase /

geranyltranstransferase activity ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Lisnyansky, M. / Kapelushnik, N. / Ben-Bassat, A. / Marom, M. / Loewenstein, A. / Khananshvili, D. / Giladi, M. / Haitin, Y.

Funding support

Israel, 4items

Organization	Grant number	Country
Other government	Israeli Science Foundation (ISF) grant 1721/16	Israel
Other government	Israeli Science Foundation (ISF) grant 1775/12	Israel
Other government	Israel Cancer Research Foundation (ICRF) grant 01214	Israel
German Research Foundation	I-2425-418.13/2016	Israel

Citation

Journal: Mol. Pharmacol. / Year: 2018
Title: Reduced Activity of Geranylgeranyl Diphosphate Synthase Mutant Is Involved in Bisphosphonate-Induced Atypical Fractures.
Authors: Lisnyansky, M. / Kapelushnik, N. / Ben-Bassat, A. / Marom, M. / Loewenstein, A. / Khananshvili, D. / Giladi, M. / Haitin, Y.

History

Deposition	Mar 24, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 17, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 24, 2018	Group: Data collection / 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.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Nov 7, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6g31.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6g31.ent.gz	1008.1 KB	Display	PDB format
PDBx/mmJSON format	6g31.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/g3/6g31 ftp://data.pdbj.org/pub/pdb/validation_reports/g3/6g31	HTTPS FTP

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Related structure data

Related structure data	6g32C 2q80S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ero-1 6g32-1 20220 0255 3l1t-d 3c6q-d 6fuj-d 4i18-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	#201 - Sep 2016 Isoprene Synthase similarity (8) #96 - Dec 2007 Oxidosqualene Cyclase similarity (1)

Deposited unit

A: Geranylgeranyl pyrophosphate synthase

B: Geranylgeranyl pyrophosphate synthase

C: Geranylgeranyl pyrophosphate synthase

D: Geranylgeranyl pyrophosphate synthase

E: Geranylgeranyl pyrophosphate synthase

F: Geranylgeranyl pyrophosphate synthase

G: Geranylgeranyl pyrophosphate synthase

H: Geranylgeranyl pyrophosphate synthase

I: Geranylgeranyl pyrophosphate synthase

J: Geranylgeranyl pyrophosphate synthase

K: Geranylgeranyl pyrophosphate synthase

L: Geranylgeranyl pyrophosphate synthase

hetero molecules

430 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Geranylgeranyl pyrophosphate synthase

B: Geranylgeranyl pyrophosphate synthase

E: Geranylgeranyl pyrophosphate synthase

F: Geranylgeranyl pyrophosphate synthase

I: Geranylgeranyl pyrophosphate synthase

J: Geranylgeranyl pyrophosphate synthase

hetero molecules

defined by author&software
Evidence: SAXS
215 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Geranylgeranyl pyrophosphate synthase

D: Geranylgeranyl pyrophosphate synthase

K: Geranylgeranyl pyrophosphate synthase

L: Geranylgeranyl pyrophosphate synthase

hetero molecules

G: Geranylgeranyl pyrophosphate synthase

H: Geranylgeranyl pyrophosphate synthase

hetero molecules

defined by author&software
215 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	116.800, 134.240, 134.460
Angle α, β, γ (deg.)	90.00, 102.67, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Geranylgeranyl pyrophosphate synthase / GGPPSase / (2E / 6E)-farnesyl diphosphate synthase / Dimethylallyltranstransferase / Farnesyl ...GGPPSase / (2E / 6E)-farnesyl diphosphate synthase / Dimethylallyltranstransferase / Farnesyl diphosphate synthase / Farnesyltranstransferase / Geranylgeranyl diphosphate synthase / Geranyltranstransferase Mass: 35484.367 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GGPS1 / Variant: Asp188Tyr / Production host: Escherichia coli (E. coli) References: UniProt: O95749, Transferases; Transferring alkyl or aryl groups, other than methyl groups, dimethylallyltranstransferase, geranylgeranyl diphosphate synthase, (2E,6E)-farnesyl diphosphate synthase
#2: Chemical	ChemComp-ZOL / ZOLEDRONIC ACID / (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID / Zoledronic acid Mass: 272.090 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₅H₁₀N₂O₇P₂ / Comment: medication*YM
#3: Chemical	... ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 36 / Source method: obtained synthetically / Formula: Mg

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.42 Å³/Da / Density % sol: 49.07 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop Details: 0.18M magnesium acetate tetrahydrate, 18% w/v PEG 3350, 0.18M sodium thiocyanate

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 9, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 2.779→48.619 Å / Num. obs: 98986 / % possible obs: 97.1 % / Redundancy: 3.27 % / R_merge(I) obs: 0.222 / Net I/σ(I): 4.57
Reflection shell	Resolution: 2.779→2.793 Å

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2Q80

2q80

Resolution: 3→48.619 Å / SU ML: 0.7 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 37.5

	R_factor	Num. reflection	% reflection
R_free	0.3047	4042	5.07 %
R_work	0.2562	-	-
obs	0.2586	79710	98.31 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3→48.619 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23369	0	228	0	23597

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	24077
X-RAY DIFFRACTION	f_angle_d	1.176	33109
X-RAY DIFFRACTION	f_dihedral_angle_d	6.891	13847
X-RAY DIFFRACTION	f_chiral_restr	0.054	3892
X-RAY DIFFRACTION	f_plane_restr	0.008	4298

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 (%)
3-3.0353	0.41	129	0.433	2584	X-RAY DIFFRACTION	99
3.0353-3.0723	0.4422	134	0.4151	2658	X-RAY DIFFRACTION	99
3.0723-3.1112	0.445	148	0.4079	2606	X-RAY DIFFRACTION	99
3.1112-3.1521	0.4649	134	0.4107	2616	X-RAY DIFFRACTION	99
3.1521-3.1953	0.4798	155	0.4309	2614	X-RAY DIFFRACTION	99
3.1953-3.2409	0.4184	131	0.4115	2615	X-RAY DIFFRACTION	99
3.2409-3.2893	0.3753	138	0.3959	2635	X-RAY DIFFRACTION	99
3.2893-3.3407	0.3414	135	0.3791	2608	X-RAY DIFFRACTION	99
3.3407-3.3954	0.3855	144	0.3349	2577	X-RAY DIFFRACTION	99
3.3954-3.454	0.4018	139	0.3267	2662	X-RAY DIFFRACTION	99
3.454-3.5168	0.3784	125	0.3249	2579	X-RAY DIFFRACTION	99
3.5168-3.5844	0.3686	136	0.322	2622	X-RAY DIFFRACTION	98
3.5844-3.6575	0.3352	153	0.3058	2602	X-RAY DIFFRACTION	99
3.6575-3.737	0.3161	159	0.2876	2570	X-RAY DIFFRACTION	98
3.737-3.8239	0.3365	147	0.286	2586	X-RAY DIFFRACTION	99
3.8239-3.9195	0.3187	119	0.2577	2623	X-RAY DIFFRACTION	99
3.9195-4.0254	0.3126	134	0.2587	2645	X-RAY DIFFRACTION	98
4.0254-4.1438	0.2723	129	0.2405	2622	X-RAY DIFFRACTION	98
4.1438-4.2775	0.2602	146	0.2233	2610	X-RAY DIFFRACTION	99
4.2775-4.4303	0.2829	141	0.2213	2596	X-RAY DIFFRACTION	98
4.4303-4.6075	0.2981	128	0.2074	2584	X-RAY DIFFRACTION	97
4.6075-4.8171	0.3064	137	0.2072	2644	X-RAY DIFFRACTION	99
4.8171-5.0708	0.2775	156	0.2309	2588	X-RAY DIFFRACTION	98
5.0708-5.3881	0.3068	137	0.2397	2640	X-RAY DIFFRACTION	99
5.3881-5.8035	0.3031	153	0.2615	2612	X-RAY DIFFRACTION	99
5.8035-6.3864	0.2831	139	0.2623	2635	X-RAY DIFFRACTION	98
6.3864-7.3078	0.2969	149	0.2399	2588	X-RAY DIFFRACTION	97
7.3078-9.1968	0.2135	142	0.1754	2561	X-RAY DIFFRACTION	96
9.1968-48.6249	0.2357	125	0.1928	2586	X-RAY DIFFRACTION	94

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.3639	0.1349	0.0705	0.4437	-0.3698	0.4991	0.4531	0.0743	-0.3964	-0.6222	-0.3148	0.1286	0.429	0.1053	-0.2549	1.0751	0.6994	-0.1697	0.9639	2.3328	2.0593	-13.3137	-35.9902	70.0669
2	4.9478	-2.0034	-3.0545	3.3679	-1.3778	4.8597	-0.0737	0.684	-0.9919	0.5466	0.187	-0.4862	0.8094	0.6556	-0.0924	0.8607	0.2415	-0.1269	0.8514	-0.0654	1.0577	42.2081	-14.6262	10.441
3	1.8993	-1.2214	-1.7681	2.3316	-0.1635	2.8497	-0.0768	0.8078	-0.7015	-0.7732	-0.562	-0.9556	1.5995	0.7071	0.5151	1.6087	0.2099	0.0289	1.0082	-0.2746	0.9991	53.1894	-26.765	-10.1784
4	4.4484	-1.9443	-3.5776	2.8129	-0.0104	4.0494	0.3654	1.1636	-0.7789	-0.1174	0.3046	0.1225	1.2618	-0.0603	0.6212	0.8896	0.2537	0.0494	1.2855	-0.2686	0.6735	37.7587	-15.8684	2.1415
5	2.9455	-1.2035	-2.4096	3.9217	-0.1564	4.2078	0.402	0.452	0.4275	-0.5751	-0.0475	-0.762	-0.1151	1.1405	-0.4213	0.5384	0.0779	0.1177	0.8019	-0.0312	0.5743	47.7085	-7.2438	0.5507
6	3.8014	-1.0621	-1.4671	3.9473	0.1778	2.0577	0.0468	1.3153	0.1885	-0.9425	-0.0044	0.0674	0.2999	-0.168	-0.3615	1.0842	0.0702	0.2162	1.2289	-0.1777	0.5324	37.1729	-11.8211	-13.7649
7	2.3686	-0.969	0.3452	4.3564	-0.6808	2.2242	-0.3991	0.8453	-0.2164	-2.0313	-0.3305	-0.7814	0.8885	0.6475	-0.4895	2.1513	0.2486	0.0231	0.4815	-0.5597	0.8578	44.7869	-22.9602	-16.2951
8	4.0807	-0.8709	-1.1369	2.9762	0.6083	1.0633	0.0485	1.1254	-0.2829	-1.4197	0.1963	2.0468	0.9364	-0.1122	-0.0599	1.5581	-0.0397	-0.4519	1.2278	0.0137	0.9893	18.8847	-19.8666	-12.1986
9	3.2854	-0.6883	-1.2448	3.825	0.2913	1.9885	0.1356	1.3536	-1.9285	-0.7009	-0.3598	0.3383	1.1815	-0.5116	0.1048	1.7815	-0.1637	-0.1643	1.2717	-0.5086	1.0588	30.5313	-30.6589	-16.0527
10	5.8429	3.628	-0.045	4.7985	-2.0664	1.477	0.0433	-0.1829	1.061	-0.6365	-0.7441	-0.0479	0.4863	1.2214	0.4714	0.9571	-0.0511	0.0324	1.1901	0.2956	0.8504	40.8488	13.2801	-7.1231
11	4.2566	-1.1776	0.261	1.1642	0.2872	1.4334	-0.057	1.759	1.3402	-0.2872	-0.3221	-0.3278	-0.4844	0.9456	0.1354	0.8632	-0.3527	0.0507	0.7195	0.3306	0.4697	40.9573	8.3482	-3.0401
12	6.7687	-0.0734	-0.2015	1.7295	0.6161	2.5508	-0.4612	0.7694	0.1074	-0.2589	0.1225	-0.0922	-0.3377	0.0164	0.2658	0.7312	0.0321	-0.0106	0.7238	0.1224	0.473	41.6485	3.9803	3.5478
13	0.2491	0.3051	0.6668	4.4534	-0.9706	2.8056	0.4913	0.1987	0.7613	0.3326	-0.2992	0.6196	-0.3534	0.6567	-0.099	0.6179	-0.0254	-0.1865	0.9931	0.4588	0.9957	46.0366	17.2954	10.773
14	4.2717	2.6437	0.5436	4.9212	1.9021	2.8299	0.3954	-0.0682	0.4441	0.036	-0.8777	0.9924	-0.0692	-0.6951	0.4558	0.4918	-0.014	-0.0613	0.5208	-0.1585	0.8494	26.9496	10.5093	23.0402
15	3.8287	-1.8462	-0.0482	2.1266	1.2945	2.8033	0.1946	0.3665	1.4208	-0.6702	0.3562	0.4498	-0.6108	-0.381	-0.4804	0.6993	-0.3162	-0.0908	0.6252	-0.064	0.6897	46.0771	23.1989	17.9632
16	7.8766	-3.472	-4.799	1.732	1.2304	6.4046	1.141	1.7611	1.8428	-0.8672	0.0674	-0.3914	-1.1991	-0.3479	-0.818	0.9861	-0.3598	-0.2083	1.1137	0.5656	1.1018	44.8317	27.7422	8.3341
17	1.4272	0.6923	-2.3226	3.2917	-1.3851	3.8081	-0.1852	-0.9433	-0.5576	0.4888	-0.1142	0.4294	0.5682	-0.2565	0.2084	0.6843	-0.0918	0.1868	1.0643	0.0689	0.7695	35.4479	-19.1016	77.6381
18	6.0634	2.3917	0.7294	2.2876	0.7963	0.5902	-0.0057	-0.1226	-1.3366	0.727	0.1719	-0.1031	0.6054	0.3203	-0.1913	1.5762	0.2168	-0.0062	1.2807	0.4914	1.0036	47.4612	-29.4668	90.9061
19	6.0936	-3.3014	2.2212	6.5548	-1.5277	7.3315	-0.4244	-0.1893	0.1374	2.053	-0.5526	-0.9513	-0.4866	0.0091	1.5081	1.0046	-0.1379	-0.0235	1.0772	0.1008	0.6936	44.983	0.2182	89.8178
20	1.2711	-0.7163	0.8179	7.1915	-3.2873	1.7022	0.411	-0.1684	0.3774	0.6226	-1.3933	1.3282	-0.9711	-1.5286	0.6232	0.9869	0.3764	0.1444	1.4183	-0.2646	0.7592	25.1278	14.9843	82.1951
21	2.8667	-0.9364	0.4087	3.1972	-0.4205	2.5245	0.3188	-1.1556	0.7141	0.7137	-0.1919	-0.0448	-0.5769	0.326	0.0337	0.7697	-0.0087	0.055	0.714	-0.2073	0.5233	40.5868	-0.7468	82.5772
22	1.4091	0.2829	1.4012	3.7314	-1.1763	2.5531	0.1304	-0.9076	0.1357	0.3606	-0.1414	0.4973	-0.3665	-0.2694	-0.0758	0.589	0.0047	0.1185	0.6901	-0.2035	0.5922	31.2783	-3.9257	71.5488
23	3.1941	-0.5586	-2.0314	2.0913	-0.3076	2.9563	-0.61	-0.8155	0.2843	0.9932	-0.3292	0.1391	0.0162	-0.2089	0.5434	0.9562	0.0538	0.0317	0.8687	-0.2395	0.6082	30.8417	3.4554	67.2936
24	4.3198	-2.4296	-1.7575	3.845	0.7176	0.6237	0.2937	0.2369	1.2182	-0.3614	-0.3689	0.0112	-0.3444	-1.0206	0.1671	0.6042	0.0405	-0.1021	0.7899	-0.1925	0.5562	37.0279	9.9131	64.4441
25	7.8109	-0.1834	-1.3568	4.7972	0.4306	4.2485	0.734	1.0128	0.8068	0.1227	-0.6888	-1.3555	0.2461	0.2619	-0.0896	0.3892	-0.0042	-0.0662	0.9168	0.1818	0.8542	52.7895	7.1325	53.4922
26	2.0093	-0.3003	-0.2269	4.8846	-0.3989	4.3389	0.4234	-0.2427	1.9726	-0.146	0.4658	-0.0466	-1.259	-1.5518	-0.0333	0.7768	0.3249	-0.0727	1.0682	-0.1754	1.2631	31.4324	19.0885	61.6894
27	4.3319	-2.7818	0.9706	3.1991	-2.3625	4.1057	0.1212	-0.3051	1.0166	1.273	-0.2396	-1.0942	-0.8551	0.5167	-0.5858	0.958	0.1408	-0.2348	1.1623	-0.9206	1.8705	31.7348	22.4579	72.358
28	6.2057	-0.8467	-0.285	8.3995	-1.155	5.0728	-0.3856	-1.4699	1.369	0.7819	0.4982	-0.7714	-0.6426	0.6663	-0.1515	0.5966	-0.1045	-0.0505	0.858	-0.3669	0.6907	21.2446	6.6011	39.7835
29	0.4086	0.9777	-0.7855	3.4551	-1.4791	1.6096	0.2047	-0.6228	0.7775	0.7041	-0.9118	-0.3214	-0.1857	-0.0871	0.4373	1.3036	0.1179	-0.4344	1.8312	-0.484	0.8933	5.7615	18.9345	56.2302
30	0.7746	-0.6041	-0.719	2.422	0.2338	2.7735	-0.1885	-1.0923	0.5369	0.255	-0.2018	-0.3747	-0.0471	-0.1212	0.3523	0.5487	-0.135	-0.0725	1.0023	-0.2927	0.5903	12.2309	4.5343	42.7044
31	3.4549	0.5189	0.0485	3.6185	-0.5818	1.0387	-0.5337	-0.2709	0.6665	0.1724	0.1078	0.3107	-0.6413	0.7971	0.4118	0.5912	0.0053	-0.0752	1.0915	-0.2891	0.6827	-3.6448	3.4347	43.4129
32	1.1717	-0.3899	2.1734	2.1206	0.8935	5.5603	0.1732	-1.2599	1.0422	0.3614	-0.1411	-0.2624	-0.7574	0.7672	0.6016	0.7665	-0.1349	0.0685	1.2824	-0.5414	0.947	-3.5667	14.272	40.3389
33	0.7067	0.0117	1.2044	2.1225	-1.2003	3.011	-0.3624	-0.8296	1.2551	-0.3619	0.2684	0.2357	-0.824	-0.2788	0.1825	0.5796	0.08	-0.019	0.8504	-0.4217	1.0252	-11.7347	15.0715	29.5207
34	1.5677	0.6148	1.6841	0.7193	-0.3301	4.5546	0.0898	0.0516	0.1284	0.9307	-0.0303	-0.4739	-1.4812	0.9874	0.1057	1.1851	-0.3773	0.0635	1.3201	-1.1438	1.5873	-1.9502	26.6345	46.2738
35	1.7034	-1.8284	2.5891	4.0164	-3.2759	4.0689	1.1645	-0.1636	-1.9001	-0.2734	-0.7588	0.7061	-0.0859	1.8783	-0.143	0.4773	0.0366	0.043	1.7255	0.1557	1.038	4.5727	-21.1567	45.3909
36	4.016	-1.3711	-0.0576	1.5127	0.2775	1.2539	-0.123	-0.6368	-0.5067	-0.0258	0.1539	0.0218	0.191	-0.0149	0.0062	0.534	-0.0502	0.0361	0.6216	0.0426	0.6654	20.1317	-18.6931	38.3279
37	5.4052	-0.6872	-1.9823	4.172	-0.5404	3.2478	-0.4144	1.288	0.5312	-1.368	1.0667	1.3965	0.2834	-0.861	-0.5353	0.6595	0.0077	-0.1806	1.3992	0.1891	0.6498	55.3079	4.2001	37.9956
38	0.319	0.1979	0.0873	0.3211	-0.2713	1.0584	0.1392	-0.178	0.1122	0.2874	-0.3483	0.0909	-0.383	0.3256	-0.3254	0.7775	-0.856	0.0592	2.1235	1.903	0.9348	71.6299	17.3967	21.5467
39	0.864	0.0614	-0.2909	2.4301	0.7616	2.6613	-0.2754	0.9578	0.9506	-0.2247	0.1275	-0.0712	0.0648	0.9848	0.2253	0.6036	0.0466	-0.0022	0.875	0.4921	0.7878	64.5882	2.2476	34.9094
40	1.5277	-1.0334	1.5726	1.7543	0.0202	3.4473	0.2766	0.5654	0.9158	-0.3377	0.4605	-0.5096	-0.0346	-0.3024	0.7276	0.404	0.1625	-0.275	1.8932	0.8464	0.6027	80.0315	2.9197	31.8368
41	0.4208	-0.3584	0.425	3.2776	-0.8618	0.5657	-0.0508	0.3473	0.8609	0.4976	0.8932	0.7334	-0.3922	-0.4636	-0.2805	0.5726	0.0092	-0.1192	1.22	0.6193	1.1297	80.4224	12.2664	42.9291
42	1.6621	-0.4005	0.1288	0.966	1.3291	4.4503	-0.23	-0.0135	0.7967	-0.2995	0.2754	0.2681	-0.0813	0.8733	-0.0168	0.5877	-0.0466	-0.0705	0.9654	0.3113	0.9409	88.1501	12.8654	48.889
43	0.6972	-1.0355	0.4218	4.8509	-0.956	2.9943	-0.2064	-0.3232	-0.2175	1.0121	0.3171	0.573	-1.2447	-0.5995	-0.453	0.9919	-0.0534	-0.1686	1.581	1.1132	1.1533	78.2444	24.7596	32.3372
44	2.1884	0.7881	-0.8455	8.4116	0.2155	2.8633	-0.6195	-0.2325	-0.3356	-0.6778	1.468	-1.1591	0.2396	0.8538	-0.1952	0.7616	0.3322	0.3237	1.6929	0.0402	0.4797	80.7535	-15.3867	38.356
45	1.7252	1.5778	0.5911	1.8983	0.5758	0.2083	-0.4222	-0.092	-0.6787	0.4524	-0.8056	0.733	0.6461	-0.7149	0.8601	1.4358	0.9587	0.3369	2.1323	-0.1668	0.6882	64.7663	-30.18	23.0394
46	3.3008	-0.4047	1.1019	2.4161	-1.9878	5.5376	-0.1799	0.9489	0.1728	-0.2738	-0.4506	-0.1801	0.6549	1.434	0.6968	0.6297	0.1613	0.1285	0.9733	0.2632	0.6871	70.914	-15.4032	35.7837
47	2.9243	0.0174	1.3101	3.5812	-0.7813	3.4539	-0.5297	0.1377	-0.1365	-0.0093	0.1923	-0.3507	0.5625	0.9116	0.4294	0.4313	0.0586	-0.0065	0.6408	-0.0497	0.5641	57.4062	-10.672	33.6152
48	2.4689	0.3359	0.9871	3.5828	-1.2006	2.8887	-0.2956	0.3856	-0.4306	-0.1867	-0.1354	-0.1299	0.6175	0.1099	0.2235	0.7193	0.134	0.179	0.7765	-0.0085	0.6318	53.6655	-18.2199	32.4348
49	2.5332	1.5583	1.0281	2.7712	-0.7596	2.1964	0.199	0.2082	-0.4358	0.1934	-0.4368	-0.0084	1.4277	0.5589	-0.011	0.8664	0.1553	0.0927	0.589	-0.0084	0.5929	54.3252	-25.7989	38.1421
50	2.7898	0.5534	-0.8708	2.6508	-0.9619	6.8419	-0.1984	0.0985	-0.6983	0.9821	0.0202	0.1838	1.1001	-0.5467	0.0749	0.6883	0.0419	0.0723	0.2947	0.0786	0.7129	46.6828	-25.5505	48.8556
51	0.8715	0.6655	0.1146	1.8538	0.7029	0.3041	-0.282	0.5349	-0.8101	-0.268	-0.2273	-0.3553	1.575	0.8017	0.4586	1.3841	0.402	0.0812	0.9265	-0.4511	1.3617	56.5712	-37.1216	30.5749
52	3.3268	1.9859	0.6696	5.212	-1.0832	6.2356	-0.384	-0.359	0.124	0.2786	-0.4252	0.5134	-0.2447	-0.7063	0.672	0.3764	0.3482	-0.0049	0.9545	-0.3183	0.9985	-23.4173	5.441	12.7161
53	0.2932	-0.1352	0.3152	3.3488	-0.6865	4.4722	-0.1124	0.773	0.3713	-0.0527	0.1378	0.605	-1.6662	-0.7225	0.2291	0.7005	0.2971	-0.2468	0.9157	0.3135	1.1015	-33.3082	20.1936	-5.1952
54	3.3956	0.1002	0.9504	3.3104	-0.2692	4.5621	-0.209	1.0412	0.2214	-0.2097	0.1764	-0.0878	-0.7973	-0.1369	-0.0067	0.7352	-0.0117	-0.0442	0.5031	-0.1085	0.6473	-20.3684	5.6977	-1.4629
55	4.2698	1.1796	-1.2405	1.5421	2.0584	8.6735	-0.5546	-0.0954	0.0849	-0.4083	1.0857	0.5416	-0.2351	1.261	-0.4498	1.6308	0.0578	-0.0188	1.0026	0.3163	0.8967	-18.9794	10.9592	-14.784
56	0.0128	-0.0991	0.1809	2.1814	-0.329	2.3429	-0.9033	-0.0341	0.7297	-0.8969	0.5312	-0.6221	-1.2872	1.1502	-0.0186	1.6249	-0.1015	-0.1471	1.0145	0.1456	1.3259	-15.7403	19.6399	-11.0111
57	5.7571	-1.0506	4.3392	2.1147	-0.0013	3.6431	-0.0232	0.2597	-0.0748	-0.1799	1.0071	-0.3737	-0.5452	0.5042	-1.1227	1.2504	-0.6636	0.1168	1.1759	-0.0669	1.3431	3.2269	14.6041	-10.7366
58	5.1805	-2.9916	-0.5999	3.0468	0.9081	0.2704	0.3432	1.3471	0.9275	-0.6597	-0.086	-0.1781	-1.8108	-0.3143	-0.0789	1.3044	-0.2472	0.0225	1.1353	1.1771	0.9424	-14.2786	26.5937	-18.3292
59	0.2344	0.2653	0.1255	0.3789	0.3861	0.7327	-0.2631	0.1872	0.6682	0.0435	-0.1373	0.008	-0.7271	0.3699	-0.0332	2.1452	0.0137	0.0438	-0.4595	0.6542	1.731	-18.7987	30.6537	-9.5719
60	4.186	2.1616	-1.7063	2.0294	-2.4504	6.2476	-0.6446	0.7721	-0.5831	-1.7008	0.2501	0.3461	0.3289	0.0044	0.3404	1.0676	-0.0477	-0.1237	1.0376	-0.3539	0.6031	-21.6031	-18.2776	-8.2157
61	2.1166	0.296	-0.3321	2.7313	-0.6706	0.849	-0.356	0.3201	-0.199	-0.6339	0.1384	0.0263	0.7075	-0.4927	0.0835	0.8363	-0.2287	-0.0983	1.0069	-0.3156	0.695	-22.2481	-10.4771	1.5304
62	7.4894	2.1338	0.9116	2.1969	-0.559	3.2074	0.1017	0.0798	-1.4602	-0.1759	0.1826	-0.6287	0.3423	-0.04	-0.335	0.6631	-0.0505	-0.0374	0.6069	-0.3045	0.8133	-18.4282	-23.5583	15.5251
63	5.8058	2.8423	-0.8301	5.3498	-0.3326	6.0672	0.4333	-0.2498	0.14	-0.0725	0.517	-0.3125	-1.4646	-1.6991	-1.043	0.7594	0.1669	0.1612	1.2206	0.3279	0.7261	-15.7105	2.9618	64.5207
64	0.1038	0.297	-0.1327	1.9966	1.1441	3.708	0.6732	-0.5154	0.7107	0.058	-0.4197	-1.205	-1.287	1.2931	-0.3983	0.9374	-0.4127	0.1079	1.7676	0.1494	1.3305	-9.6994	18.8761	83.8721
65	2.846	0.0116	1.4876	4.0186	0.5446	3.5445	0.5283	-0.818	-0.099	0.2803	-0.1944	0.3012	-0.5335	-0.0758	-0.3682	0.6428	-0.0234	-0.0104	1.2018	0.2235	0.6012	-18.1557	4.4725	75.6491
66	1.9297	-0.2296	-0.0754	3.5712	0.8687	3.3293	0.1695	-0.3578	-0.0153	1.033	0.2145	-0.1954	-0.1403	0.0251	-0.2531	0.9308	-0.0537	-0.1293	1.6042	0.2423	0.8653	-21.3377	3.5469	90.9273
67	2.0903	2.0817	0.0418	2.8028	-0.3193	2.9706	0.4099	1.8188	0.1995	0.4854	-0.322	0.3673	-1.0454	-0.9816	-0.2951	1.0042	-0.1877	-0.0516	1.572	0.2577	0.8185	-19.8361	16.1433	92.1234
68	2.1024	-1.679	4.3187	9.9366	-2.7913	9.2739	0.3089	0.8025	1.3655	-0.2315	0.1599	-0.2207	-0.4879	2.1677	-0.4608	0.9967	0.0227	0.3085	1.2961	-0.0435	0.9223	-38.3105	12.1964	83.8204
69	3.613	-0.2682	3.1067	7.1638	-0.369	2.8934	-0.388	-0.3861	-0.3349	1.2349	0.7696	1.2905	-0.1023	-1.603	-0.5135	1.055	0.0962	0.2249	1.1647	0.3087	1.0726	-45.0973	11.9563	91.0413
70	9.6145	1.8804	-1.5986	3.6284	1.7643	2.9813	-0.0512	-2.7573	2.8056	0.5715	-0.3188	0.7743	-0.8664	-1.3349	0.2408	1.5772	-0.144	0.1881	1.5909	-0.5457	1.2197	-22.2938	24.6049	94.9847
71	3.0341	-0.2381	1.3202	2.7304	-1.7335	4.3331	0.0948	0.3999	0.1581	1.3749	0.4492	-0.5303	-0.1537	-0.6386	-0.634	0.9019	0.1613	-0.0686	0.8555	0.3166	1.0418	-26.719	-13.1486	90.285
72	3.8661	0.8155	3.4427	2.0815	0.9274	3.0431	-0.5884	-1.7664	0.1746	0.4365	-0.5068	-0.8945	0.7416	1.9233	0.7355	0.7142	0.1373	-0.0156	1.7113	0.6099	1.1917	-8.7276	-28.65	80.6919
73	0.9947	-0.616	-0.3028	1.598	0.0276	1.9438	-0.0098	-0.5726	0.0621	0.1475	-0.2729	-0.1768	0.3998	0.5659	0.0781	0.8554	0.1239	-0.0207	1.3033	0.7463	0.9779	-18.0429	-12.5037	75.2417
74	1.1826	-0.586	-0.3603	1.7285	-1.1104	1.9265	-0.4546	-0.8281	-0.6246	0.3093	-0.2526	-0.2843	-0.2818	0.1498	-0.0627	0.7115	0.216	-0.2174	0.9606	1.0653	1.0979	-9.2318	-23.4129	71.2627
75	8.8048	2.111	-1.1736	4.7256	1.102	0.8493	0.1955	0.2667	-0.5155	0.0367	-0.0974	0.3745	0.0767	-0.4957	-0.2542	0.6007	0.1018	0.0221	1.0638	0.5405	1.1783	-30.9494	-20.5393	54.463
76	2.4912	-0.5916	0.983	2.7568	0.1062	4.3986	1.1747	-0.6051	-0.9785	-0.6017	0.017	0.3759	0.5305	1.0291	-0.4328	0.8861	0.5652	0.0857	1.0852	0.6581	1.2939	-11.551	-31.6882	60.056

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 279 through 296 )
2	X-RAY DIFFRACTION	2	chain 'I' and (resid 5 through 26 )
3	X-RAY DIFFRACTION	3	chain 'I' and (resid 27 through 42 )
4	X-RAY DIFFRACTION	4	chain 'I' and (resid 43 through 84 )
5	X-RAY DIFFRACTION	5	chain 'I' and (resid 85 through 110 )
6	X-RAY DIFFRACTION	6	chain 'I' and (resid 111 through 165 )
7	X-RAY DIFFRACTION	7	chain 'I' and (resid 166 through 189 )
8	X-RAY DIFFRACTION	8	chain 'I' and (resid 190 through 240 )
9	X-RAY DIFFRACTION	9	chain 'I' and (resid 241 through 294 )
10	X-RAY DIFFRACTION	10	chain 'J' and (resid 6 through 42 )
11	X-RAY DIFFRACTION	11	chain 'J' and (resid 43 through 68 )
12	X-RAY DIFFRACTION	12	chain 'J' and (resid 69 through 166 )
13	X-RAY DIFFRACTION	13	chain 'J' and (resid 167 through 194 )
14	X-RAY DIFFRACTION	14	chain 'J' and (resid 195 through 255 )
15	X-RAY DIFFRACTION	15	chain 'J' and (resid 256 through 278 )
16	X-RAY DIFFRACTION	16	chain 'J' and (resid 279 through 296 )
17	X-RAY DIFFRACTION	17	chain 'K' and (resid 5 through 135 )
18	X-RAY DIFFRACTION	18	chain 'K' and (resid 136 through 295 )
19	X-RAY DIFFRACTION	19	chain 'L' and (resid 6 through 26 )
20	X-RAY DIFFRACTION	20	chain 'L' and (resid 27 through 42 )
21	X-RAY DIFFRACTION	21	chain 'L' and (resid 43 through 106 )
22	X-RAY DIFFRACTION	22	chain 'L' and (resid 107 through 135 )
23	X-RAY DIFFRACTION	23	chain 'L' and (resid 136 through 166 )
24	X-RAY DIFFRACTION	24	chain 'L' and (resid 167 through 223 )
25	X-RAY DIFFRACTION	25	chain 'L' and (resid 224 through 255 )
26	X-RAY DIFFRACTION	26	chain 'L' and (resid 256 through 277 )
27	X-RAY DIFFRACTION	27	chain 'L' and (resid 278 through 296 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 5 through 26 )
29	X-RAY DIFFRACTION	29	chain 'A' and (resid 27 through 42 )
30	X-RAY DIFFRACTION	30	chain 'A' and (resid 43 through 110 )
31	X-RAY DIFFRACTION	31	chain 'A' and (resid 111 through 165 )
32	X-RAY DIFFRACTION	32	chain 'A' and (resid 166 through 214 )
33	X-RAY DIFFRACTION	33	chain 'A' and (resid 215 through 278 )
34	X-RAY DIFFRACTION	34	chain 'A' and (resid 279 through 296 )
35	X-RAY DIFFRACTION	35	chain 'B' and (resid 6 through 42 )
36	X-RAY DIFFRACTION	36	chain 'B' and (resid 43 through 296 )
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 4 through 26 )
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 27 through 42 )
39	X-RAY DIFFRACTION	39	chain 'C' and (resid 43 through 110 )
40	X-RAY DIFFRACTION	40	chain 'C' and (resid 111 through 173 )
41	X-RAY DIFFRACTION	41	chain 'C' and (resid 174 through 214 )
42	X-RAY DIFFRACTION	42	chain 'C' and (resid 215 through 278 )
43	X-RAY DIFFRACTION	43	chain 'C' and (resid 279 through 296 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 6 through 21 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 22 through 42 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 43 through 108 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 109 through 135 )
48	X-RAY DIFFRACTION	48	chain 'D' and (resid 136 through 166 )
49	X-RAY DIFFRACTION	49	chain 'D' and (resid 167 through 214 )
50	X-RAY DIFFRACTION	50	chain 'D' and (resid 215 through 277 )
51	X-RAY DIFFRACTION	51	chain 'D' and (resid 278 through 295 )
52	X-RAY DIFFRACTION	52	chain 'E' and (resid 5 through 21 )
53	X-RAY DIFFRACTION	53	chain 'E' and (resid 22 through 46 )
54	X-RAY DIFFRACTION	54	chain 'E' and (resid 47 through 135 )
55	X-RAY DIFFRACTION	55	chain 'E' and (resid 136 through 166 )
56	X-RAY DIFFRACTION	56	chain 'E' and (resid 167 through 205 )
57	X-RAY DIFFRACTION	57	chain 'E' and (resid 206 through 249 )
58	X-RAY DIFFRACTION	58	chain 'E' and (resid 250 through 282 )
59	X-RAY DIFFRACTION	59	chain 'E' and (resid 283 through 296 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 6 through 42 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 43 through 166 )
62	X-RAY DIFFRACTION	62	chain 'F' and (resid 167 through 296 )
63	X-RAY DIFFRACTION	63	chain 'G' and (resid 3 through 21 )
64	X-RAY DIFFRACTION	64	chain 'G' and (resid 22 through 42 )
65	X-RAY DIFFRACTION	65	chain 'G' and (resid 43 through 108 )
66	X-RAY DIFFRACTION	66	chain 'G' and (resid 109 through 165 )
67	X-RAY DIFFRACTION	67	chain 'G' and (resid 166 through 191 )
68	X-RAY DIFFRACTION	68	chain 'G' and (resid 192 through 214 )
69	X-RAY DIFFRACTION	69	chain 'G' and (resid 215 through 255 )
70	X-RAY DIFFRACTION	70	chain 'G' and (resid 256 through 295 )
71	X-RAY DIFFRACTION	71	chain 'H' and (resid 6 through 21 )
72	X-RAY DIFFRACTION	72	chain 'H' and (resid 22 through 42 )
73	X-RAY DIFFRACTION	73	chain 'H' and (resid 43 through 152 )
74	X-RAY DIFFRACTION	74	chain 'H' and (resid 153 through 193 )
75	X-RAY DIFFRACTION	75	chain 'H' and (resid 194 through 255 )
76	X-RAY DIFFRACTION	76	chain 'H' and (resid 256 through 278 )

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