PDB-5aa5: Actinobacterial-type NiFe-hydrogenase from Ralstonia eutropha H16...

ID or keywords:

Entry

Database: PDB / ID: 5aa5

Title

Actinobacterial-type NiFe-hydrogenase from Ralstonia eutropha H16 at 2.85 Angstrom resolution

Components

NIFE-HYDROGENASE LARGE SUBUNIT, HOFG
NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

Keywords

OXIDOREDUCTASE / HYDROGENASE / DIHYDROGEN / METALLOENZYME / NICKEL / TROPOSPHERIC HYDROGEN / OXYGEN TOLERANCE

Function / homology

Function and homology information

hydrogenase (acceptor) / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase complex / ferredoxin hydrogenase activity / cell envelope / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / electron transfer activity ...
Similarity search - Function

Biological species

CUPRIAVIDUS NECATOR (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.497 Å

Authors

Schaefer, C. / Bommer, M. / Hennig, S. / Jeoung, J.H. / Dobbek, H. / Lenz, O.

Citation

Journal: Structure / Year: 2016
Title: Structure of an Actinobacterial-Type [Nife]-Hydrogenase Reveals Insight Into O2-Tolerant H2 Oxidation.
Authors: Schafer, C. / Bommer, M. / Hennig, S.E. / Jeoung, J. / Dobbek, H. / Lenz, O.

History

Deposition	Jul 23, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 20, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 2, 2016	Group: Database references
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5aa5.cif.gz	2 MB	Display	PDBx/mmCIF format
PDB format	pdb5aa5.ent.gz	1.7 MB	Display	PDB format
PDBx/mmJSON format	5aa5.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/aa/5aa5 ftp://data.pdbj.org/pub/pdb/validation_reports/aa/5aa5	HTTPS FTP

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Related structure data

Related structure data	1cc1S S: Starting model for refinement
Similar structure data	3zyv-d 5csl-d 4wa1-d 2np0-2 4pjo-d 1766 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	#111 - Mar 2009 Hydrogenase similarity (11) #144 - Dec 2011 Complex I similarity (3) #254 - Feb 2021 Cellulose Synthase similarity (1)

Deposited unit

A: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

B: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

C: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

D: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

E: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

F: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

G: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

H: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

I: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

K: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

L: NIFE-HYDROGENASE LARGE SUBUNIT, HOFG

M: NIFE-HYDROGENASE SMALL SUBUNIT, HOFK

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	81.780, 267.971, 144.686
Angle α, β, γ (deg.)	90.00, 106.58, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.988, -0.052, -0.1457), (0.0977, -0.52, 0.8486), (-0.1199, -0.8526, -0.5087)	10.416, 198.7751, 141.7802
2	given	(-0.9842, 0.155, 0.0862), (-0.1589, -0.9865, -0.0401), (0.0788, -0.0532, 0.9955)	24.3794, 281.6915, 5.277
3	given	(0.9947, 0.0994, 0.0244), (0.0708, -0.4961, -0.8654), (-0.0739, 0.8626, -0.5005)	-12.6883, 218.1326, -99.5223
4	given	(-0.9911, -0.0969, 0.0915), (-0.1289, 0.522, -0.8432), (0.0339, -0.8474, -0.5298)	59.1757, 80.4089, 137.2852
5	given	(-0.9936, -0.105, -0.0416), (-0.086, 0.4653, 0.881), (-0.0732, 0.8789, -0.4714)	62.7369, 64.9444, -101.3682
6	given	(0.9893, -0.0596, -0.1329), (0.0829, -0.5195, 0.8505), (-0.1197, -0.8524, -0.509)	10.6333, 198.7086, 141.872
7	given	(-0.9932, -0.0998, -0.0594), (-0.0996, 0.4676, 0.8783), (-0.0599, 0.8783, -0.4744)	62.6829, 64.922, -101.7091
8	given	(-0.9843, 0.1547, 0.085), (-0.1585, -0.9866, -0.0392), (0.0778, -0.052, 0.9956)	24.371, 281.4753, 5.3735
9	given	(-0.9917, -0.0958, 0.0853), (-0.1228, 0.518, -0.8465), (0.0369, -0.85, -0.5254)	58.7964, 80.4275, 137.7739
10	given	(0.9952, 0.095, 0.0255), (0.0696, -0.4966, -0.8652), (-0.0695, 0.8628, -0.5008)	-12.2442, 218.1921, -99.4332

#1: Protein	NIFE-HYDROGENASE SMALL SUBUNIT, HOFK Mass: 37934.523 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Details: GERMAN COLLECTION OF MICROORGANISMS (DSM) 428 / Source: (natural) CUPRIAVIDUS NECATOR (bacteria) / Strain: H16 / References: UniProt: Q7WXQ4, hydrogenase (acceptor)
#2: Protein	NIFE-HYDROGENASE LARGE SUBUNIT, HOFG Mass: 65479.293 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Details: GERMAN COLLECTION OF MICROORGANISMS (DSM) 428 / Source: (natural) CUPRIAVIDUS NECATOR (bacteria) / Strain: H16 / References: UniProt: Q7WXQ3, hydrogenase (acceptor)
#3: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: Fe₄S₄
#4: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₄O₄
#5: Chemical	ChemComp-NFU / formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) / NI-FE REDUCED ACTIVE CENTER Mass: 195.591 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃HFeN₂NiO
Has protein modification	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: 2.38 Å³/Da / Density % sol: 48.39 % / Description: NONE
Crystal grow	pH: 7 Details: 17.5% PEG 4000, 160 MM IMIDAZOLE- MALONATE, PH 7.0, 15% 2R,3R-BUTANDIOL AS CRYO- PROTECTANT

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 1.485
Detector	Type: MARRESEARCH / Detector: CCD / Date: Nov 7, 2012 / Details: MIRRORS
Radiation	Monochromator: SI-111 CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.485 Å / Relative weight: 1
Reflection	Resolution: 2.497→45.97 Å / Num. obs: 200461 / % possible obs: 97.4 % / Observed criterion σ(I): 0.5 / Redundancy: 3.9 % / B_iso Wilson estimate: 33.63 Å² / R_merge(I) obs: 0.17 / Net I/σ(I): 7.17
Reflection shell	Resolution: 2.497→2.586 Å / Redundancy: 2.6 % / R_merge(I) obs: 1.76 / Mean I/σ(I) obs: 0.55 / % possible all: 80.5

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1CC1

1cc1

Resolution: 2.497→45.965 Å / SU ML: 0.4 / σ(F): 2 / Phase error: 25.78 / Stereochemistry target values: ML
Details: THE RESOLUTION OF THE DATA BY THE I/SIGMA(I)>2 CONVENTION IS 2.85 ANGSTROM. ADDITIONAL DATA TO 2.5 ANGSTROM WERE USED IN REFINEMENT TO IMPROVE THE MODEL (AS SUGGESTED IN KARPLUS AND ...

	R_factor	Num. reflection	% reflection
R_free	0.242	10023	5 %
R_work	0.187	-	-
obs	0.1898	200453	97.36 %

Solvent computation

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

Displacement parameters

B_iso mean: 46.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.497→45.965 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	42631	0	234	0	42865

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	44287
X-RAY DIFFRACTION	f_angle_d	0.89	60388
X-RAY DIFFRACTION	f_dihedral_angle_d	14.034	16134
X-RAY DIFFRACTION	f_chiral_restr	0.032	6361
X-RAY DIFFRACTION	f_plane_restr	0.004	7826

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 (%)
2.4966-2.525	0.3949	241	0.3512	4588	X-RAY DIFFRACTION	71
2.525-2.5547	0.386	287	0.3516	5445	X-RAY DIFFRACTION	83
2.5547-2.5858	0.3581	297	0.3284	5649	X-RAY DIFFRACTION	87
2.5858-2.6186	0.3656	313	0.3191	5952	X-RAY DIFFRACTION	91
2.6186-2.653	0.3474	322	0.3068	6111	X-RAY DIFFRACTION	94
2.653-2.6893	0.3533	333	0.3002	6327	X-RAY DIFFRACTION	97
2.6893-2.7278	0.3394	344	0.2953	6549	X-RAY DIFFRACTION	100
2.7278-2.7685	0.3219	341	0.2917	6475	X-RAY DIFFRACTION	100
2.7685-2.8117	0.3352	343	0.2795	6518	X-RAY DIFFRACTION	100
2.8117-2.8578	0.3282	341	0.2529	6472	X-RAY DIFFRACTION	100
2.8578-2.9071	0.3209	346	0.2551	6566	X-RAY DIFFRACTION	100
2.9071-2.9599	0.3062	340	0.2554	6474	X-RAY DIFFRACTION	100
2.9599-3.0169	0.2917	345	0.2396	6554	X-RAY DIFFRACTION	100
3.0169-3.0784	0.2903	342	0.2329	6497	X-RAY DIFFRACTION	100
3.0784-3.1454	0.2707	345	0.2186	6543	X-RAY DIFFRACTION	100
3.1454-3.2185	0.2777	338	0.2161	6435	X-RAY DIFFRACTION	100
3.2185-3.299	0.2972	345	0.2209	6551	X-RAY DIFFRACTION	100
3.299-3.3881	0.2733	342	0.2041	6491	X-RAY DIFFRACTION	100
3.3881-3.4878	0.259	343	0.1945	6519	X-RAY DIFFRACTION	100
3.4878-3.6003	0.2471	342	0.1769	6495	X-RAY DIFFRACTION	100
3.6003-3.729	0.2139	344	0.1614	6543	X-RAY DIFFRACTION	100
3.729-3.8782	0.22	344	0.1532	6543	X-RAY DIFFRACTION	100
3.8782-4.0546	0.2013	341	0.1435	6471	X-RAY DIFFRACTION	100
4.0546-4.2682	0.197	343	0.1316	6517	X-RAY DIFFRACTION	100
4.2682-4.5354	0.1773	345	0.1276	6565	X-RAY DIFFRACTION	100
4.5354-4.8852	0.1715	341	0.1246	6477	X-RAY DIFFRACTION	100
4.8852-5.3762	0.1903	344	0.1258	6525	X-RAY DIFFRACTION	100
5.3762-6.1526	0.1807	344	0.1301	6537	X-RAY DIFFRACTION	100
6.1526-7.7456	0.1764	344	0.1214	6538	X-RAY DIFFRACTION	100
7.7456-45.9732	0.1545	343	0.1182	6503	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	0.5349	-0.1892	0.0548	1.1071	0.07	0.764	0.0337	0.1385	0.3953	-0.1605	-0.1342	0.1363	-0.1595	-0.1798	0.0923	0.336	0.0826	-0.0118	0.2238	0.0431	0.4296	1.4128	203.2335	12.7897
2	0.4827	-0.6107	0.096	0.9204	-0.1679	0.6555	-0.1124	-0.1483	0.2109	0.117	0.1105	0.054	-0.1327	-0.2252	0.0686	0.1803	0.0595	0.0161	0.2859	-0.0213	0.2816	2.031	189.0935	32.119
3	0.7267	0.4867	-0.1819	1.1051	-0.1542	0.2558	0.0297	0.0296	-0.0376	-0.4507	0.0219	0.4467	0.072	-0.3239	0.0879	0.3875	0.0726	-0.1258	0.3663	0.0636	0.3862	-16.5849	185.8521	9.4651
4	0.6306	-0.4916	0.1407	1.0136	-0.2887	0.8141	-0.1448	-0.0936	0.1884	-0.2669	0.1363	0.3193	-0.1415	-0.3154	0.0734	0.1204	0.1096	0.0221	0.2938	-0.0045	0.2641	-5.9836	191.0217	24.5183
5	0.5762	-0.2606	-0.0418	0.6116	0.211	0.4244	-0.2573	-0.6337	0.2266	0.7889	0.4782	-0.0028	0.0469	-0.2087	0.4487	0.5964	0.4438	0.0992	0.5633	-0.1811	0.0328	17.2894	170.4996	61.44
6	0.1533	0.0509	0.0041	0.095	0.0347	0.0145	-0.0511	-0.2367	-0.0422	0.241	0.089	-0.0219	0.1402	0.073	-0.1174	0.9256	0.4676	-0.2216	0.705	-0.0677	0.284	33.3361	160.1664	75.1988
7	0.7027	-0.6107	0.2614	1.2295	-0.018	0.5096	-0.085	-0.1485	0.0061	0.0707	0.1363	-0.1128	0.1967	-0.0488	0.0003	0.1989	0.0439	0.0543	0.214	0.0038	0.1495	23.2555	159.0225	37.6998
8	0.2635	-0.1151	0.0787	0.2674	0.1846	0.361	0.0637	-0.2741	-0.124	0.5752	0.0377	0.2246	0.3954	-0.3059	0.0571	1.2923	-0.1442	0.2026	0.5379	-0.1163	0.2917	7.1385	108.1651	70.3762
9	0.4512	0.22	-0.1735	0.9268	0.5188	0.5333	-0.0204	-0.0914	-0.0694	0.5952	-0.2801	0.3689	0.3102	-0.5536	-0.0379	0.4967	-0.0747	0.1481	0.4014	-0.1578	0.3711	2.062	110.9342	43.911
10	0.0118	-0.0194	0.0041	0.0627	-0.0259	0.0123	0.0093	-0.178	-0.232	0.4067	0.0379	-0.0213	0.4438	-0.0601	-0.028	1.5906	-0.1976	0.0344	0.4841	0.0766	0.393	13.3237	81.7648	61.7193
11	0.4836	0.0014	0.0462	0.5087	-0.0441	0.5663	0.1128	-0.213	-0.2043	0.7664	-0.1825	0.1021	0.5789	-0.3051	-0.1648	0.8716	-0.1498	0.0958	0.2711	-0.0291	0.2804	10.3406	95.6135	44.834
12	0.4071	0.2187	-0.0911	0.3838	0.2411	0.334	-0.0785	-0.1477	-0.1062	0.5248	-0.251	0.4381	0.1529	-0.4037	-0.1413	0.7333	-0.1837	0.3291	0.729	-0.2492	0.696	-10.043	103.4891	50.8298
13	0.2478	0.0137	-0.064	0.2664	0.1597	0.5246	-0.0426	-0.0537	-0.0589	0.3801	-0.0123	0.2915	0.0905	-0.3466	0.2326	0.8454	-0.1371	0.3933	0.8893	-0.3577	0.6705	-11.0803	118.8683	60.8168
14	0.0853	-0.0213	0.027	0.1513	0.1687	0.2603	-0.1107	-0.1793	-0.089	0.3981	-0.1108	0.309	0.0883	-0.4391	-0.1331	1.002	-0.3754	0.6165	0.8201	-0.1928	0.4884	-7.8419	102.5533	58.0008
15	0.177	-0.0804	-0.1166	0.1021	0.1876	0.3712	0.0115	-0.1775	0.0023	0.5707	-0.3305	0.5443	0.3255	-0.5485	-0.1201	0.7943	-0.2162	0.3072	0.5833	-0.1942	0.4803	-3.1474	105.3111	49.3171
16	0.46	-0.0277	0.0965	1.3953	-0.3139	0.1558	0.0908	-0.188	-0.1529	0.6443	0.0669	0.0959	0.4433	-0.1853	0.0168	1.3219	-0.2107	0.25	0.512	0.038	0.4043	8.2967	97.8798	69.5611
17	0.2829	-0.2744	0.0604	0.8205	0.4068	0.628	0.0005	0.0021	-0.1218	0.4271	0.2602	-0.31	0.3835	0.2142	-0.0473	0.5143	0.0849	-0.1214	0.2532	-0.1221	0.3387	37.5739	84.3399	25.0516
18	0.4255	0.1154	0.2237	0.8415	0.1471	0.55	0.0133	0.0623	-0.0553	-0.0663	0.2084	-0.6541	0.04	0.3294	-0.2754	0.3574	0.0419	-0.0143	0.4725	-0.377	0.6303	55.8544	86.7057	6.7682
19	0.4352	-0.059	-0.02	0.71	0.3094	0.5557	0.019	-0.0759	-0.0744	0.3203	0.2961	-0.5651	0.3456	0.2995	-0.096	0.447	0.1164	-0.1582	0.344	-0.1855	0.4826	47.6763	87.0939	24.7296
20	0.4505	0.1263	-0.0371	0.9559	0.0333	0.7531	0.0656	0.0146	-0.2102	0.0437	0.1985	-0.2563	0.3364	0.0951	0.1304	0.4502	0.1364	-0.0952	0.2787	-0.2413	0.4207	40.2947	75.0974	13.13
21	0.7161	0.2957	0.0504	0.7597	0.1532	0.484	0.044	0.2499	-0.2756	-0.4427	-0.0193	0.3104	0.2152	-0.041	-0.0504	0.688	-0.0279	-0.2273	0.4095	-0.1173	0.4565	5.3514	104.1532	-51.2982
22	0.2877	-0.0768	0.2678	1.161	-0.0592	0.2936	0.0203	-0.0491	-0.2547	-0.0819	-0.0052	0.5546	0.2174	-0.1929	0.0077	0.2979	-0.024	0.0695	0.3041	0.0356	0.4171	1.4556	124.4244	-26.5824
23	0.4781	-0.1297	0.1046	0.7663	0.5005	1.2835	0.0989	0.2214	-0.1139	-0.618	0.0787	0.1793	-0.0966	0.0365	0.0071	0.5072	-0.0107	-0.0153	0.3034	-0.0499	0.25	12.0947	129.5366	-47.3389
24	0.3625	0.0734	0.2206	1.0411	0.2605	0.2559	0.0259	0.1765	-0.0851	-0.1898	0.0147	0.5215	0.055	-0.1867	0.0338	0.362	-0.0265	-0.0735	0.3779	-0.0176	0.4742	-6.2452	128.5842	-40.7017
25	0.5439	-0.4592	-0.3369	0.8408	0.3955	0.235	0.0976	-0.0536	-0.1531	-0.0274	-0.0553	0.5696	0.2844	-0.3472	0.0552	0.6359	-0.2116	0.1089	0.5107	0.0946	0.8721	-10.9442	105.6286	-24.5659
26	0.2369	-0.0422	0.0604	0.8507	0.2446	0.4184	0.1228	0.0666	-0.1868	-0.4176	-0.0049	0.5665	0.1277	-0.2704	0.035	0.4102	-0.0465	-0.1781	0.3898	-0.0208	0.5656	-6.0683	128.0302	-43.1496
27	0.2925	-0.0904	0.1223	1.1065	0.4176	0.2435	0.0134	-0.1991	-0.1251	0.1323	0.1164	0.4029	0.1306	-0.2424	0.0194	0.3177	-0.0157	0.1473	0.4529	0.0473	0.6167	-6.292	126.4088	-20.2231
28	0.7107	-0.0485	0.097	0.9802	0.0368	1.1576	0.1369	0.128	-0.2924	-0.3766	-0.0056	0.4727	0.2421	-0.0938	0.0443	0.5096	-0.0958	-0.1076	0.2916	-0.0147	0.4821	0.2567	110.6404	-43.2922
29	0.5789	0.0512	-0.0191	0.5346	0.2819	0.4022	-0.0405	0.1226	0.1631	-0.2646	0.0589	-0.397	-0.3015	0.182	0.0005	0.4442	-0.0334	0.1379	0.3616	-0.0001	0.2929	39.6399	163.0076	-35.2345
30	0.5492	0.0602	-0.0733	0.5758	0.0631	0.8107	0.0046	0.2836	0.053	-0.5033	0.035	-0.0607	-0.0658	0.1213	-0.0133	0.5474	0.0082	0.0657	0.3793	0.0109	0.2272	29.3032	151.4854	-47.4239
31	0.4025	0.0747	-0.1184	0.6661	0.0587	0.1052	0.0629	0.2298	0.0298	-0.3572	0.0526	-0.4124	-0.0341	0.2785	-0.0211	0.4891	-0.0416	0.1955	0.4729	-0.0282	0.3934	45.5668	150.0647	-43.0661
32	0.7154	-0.8053	0.0602	0.9232	-0.0692	0.1345	-0.1444	0.0017	0.2124	0.0523	0.1339	-0.6698	-0.2342	0.3653	-0.1665	0.4061	-0.1144	0.1599	0.5123	-0.0631	0.6988	55.9027	170.8356	-29.3398
33	0.4268	-0.134	-0.1823	0.7692	0.0514	0.1851	-0.0323	0.0963	0.0717	-0.3242	0.09	-0.5245	-0.0987	0.1995	-0.0648	0.4229	-0.0321	0.15	0.4522	-0.0341	0.4103	48.2389	153.0764	-39.0178
34	0.3235	0.0883	-0.0533	0.8748	0.2388	0.5535	0.0575	0.1613	0.3139	-0.4573	0.0167	-0.3028	-0.3912	0.1337	-0.0125	0.615	-0.0888	0.197	0.4264	0.018	0.4618	41.5638	170.2137	-43.6424
35	0.2773	0.0462	0.2763	1.0596	0.166	0.5435	-0.0376	-0.0575	-0.0919	0.3346	-0.0259	0.2219	0.4122	-0.2069	-0.0438	0.4778	-0.0699	0.0232	0.233	-0.0255	0.2572	12.7555	82.5903	19.8305
36	1.1741	0.2769	-0.2417	1.3692	0.059	1.143	-0.0783	0.1474	-0.2562	-0.0654	0.0701	-0.0409	0.2549	-0.0233	-0.0555	0.4314	-0.0134	-0.1091	0.2275	-0.0553	0.2084	18.2413	83.7399	2.2999
37	1.4456	0.5073	0.2463	2.3258	-0.337	0.6589	0.0598	0.113	-0.5129	-0.0842	0.1388	-0.0356	0.623	-0.1758	-0.0385	0.4564	-0.0377	-0.0248	0.3401	-0.143	0.3187	26.7931	75.3957	-1.484
38	0.7705	0.0631	0.0701	1.0102	0.395	0.7981	-0.0016	0.009	0.0109	-0.1544	-0.0034	0.125	0.1103	-0.1472	-0.063	0.2979	0.0213	-0.0434	0.2013	-0.0541	0.2036	15.2777	93.7797	7.5526
39	1.4284	0.3018	0.0416	0.8369	0.2561	0.8999	-0.1	-0.0833	0.2843	0.0559	0.1677	0.001	-0.2602	-0.003	-0.0039	0.4191	0.0347	-0.0213	0.1902	-0.0646	0.1442	26.217	114.851	19.3061
40	0.5087	0.0421	0.2652	0.7175	0.5665	0.8855	-0.013	0.1083	0.0299	-0.3782	0.0005	-0.0537	-0.1433	0.116	-0.1421	0.3618	-0.0226	0.0305	0.1715	-0.0666	0.1152	29.9851	107.6892	14.1073
41	0.709	-0.3137	0.108	0.4045	0.1916	0.2443	0.0129	0.4269	-0.049	-0.3337	0.034	-0.354	-0.0741	0.1679	-0.1137	0.6713	-0.0157	0.051	0.3088	-0.0884	0.3568	27.575	132.3957	25.4272
42	0.8171	-0.2712	-0.0368	0.9181	0.5172	0.7777	-0.1126	-0.2757	0.1647	0.479	0.248	-0.0981	0.0336	-0.1083	-0.0644	0.6947	0.0208	0.0848	0.2768	-0.0885	0.3377	17.5707	133.9523	57.7371
43	0.5348	0.2222	0.0289	0.7546	0.1035	0.6631	-0.016	0.0672	0.3876	-0.1783	-0.0581	-0.553	-0.3238	0.0182	-0.0005	0.2622	-0.0102	0.1009	0.1564	0.0553	0.653	26.1811	197.4596	21.6998
44	0.6387	0.0157	0.5442	1.0146	0.3111	0.5455	-0.1323	0.2654	0.5151	-0.2206	0.0366	-0.0761	-0.49	0.0403	0.0211	0.5302	0.0893	0.1648	0.2619	0.2551	0.4875	15.0248	199.2004	3.2981
45	0.4376	-0.1582	-0.0527	0.3692	-0.1124	0.446	0.2314	0.2988	0.3719	-0.4033	-0.17	-0.3838	-0.0499	0.1199	0.0289	0.3081	0.1001	0.2545	0.2313	0.1135	0.3422	24.5066	186.4334	9.1259
46	0.7079	-0.0369	0.1364	0.6257	-0.0089	1.0028	0.1524	0.0471	-0.2879	-0.3303	-0.1109	-0.1016	0.1841	0.0001	0.0805	0.2083	0.0511	0.1371	0.2079	0.0301	0.0984	17.2887	166.1767	20.4417
47	0.248	0.0316	0.0527	0.0044	0.0078	0.0102	-0.0284	-0.0346	-0.338	-0.1984	0.0387	-0.148	0.2412	0.1904	-0.0418	0.5931	0.1005	-0.0707	0.3623	-0.015	0.3255	12.5654	157.6528	12.0527
48	1.6754	0.1171	-0.5273	2.9004	0.4164	1.8175	-0.0639	0.1318	-0.042	0.0218	0.0041	0.1409	0.1614	-0.3129	-0.0217	0.3343	0.0083	-0.006	0.1835	-0.0263	0.1258	22.2443	144.4292	34.3854
49	0.8189	-0.3098	0.0013	0.6524	-0.3621	0.2983	-0.0839	-0.2551	-0.1063	0.5661	0.1916	-0.1398	0.2519	0.0268	-0.1007	0.5761	0.2343	-0.0332	0.4496	0.0428	0.3413	33.3065	144.2634	57.9894
50	0.3656	0.1313	0.057	0.5595	0.078	0.2965	0.2503	-0.2768	-0.1515	0.7943	0.0841	-0.133	0.3774	0.2236	0.2925	1.0623	0.029	-0.1775	0.3444	-0.0574	0.2494	29.8978	102.1737	57.7481
51	0.699	-0.0938	0.2961	0.6619	-0.0042	0.1931	0.0058	-0.6375	0.0224	0.7177	0.058	-0.0053	0.3406	-0.0304	0.0444	1.1796	0.0567	-0.105	0.4837	-0.1011	0.2094	23.4631	117.5364	68.839
52	0.8013	0.1668	0.0787	0.711	0.3184	0.6927	-0.0046	-0.0717	0.271	0.4887	0.1093	-0.1993	0.1284	0.1143	-0.0709	0.6054	0.0424	-0.0692	0.2437	-0.0737	0.2039	28.632	118.9317	52.5964
53	1.1463	0.4633	0.0237	1.0701	0.2366	0.9758	-0.0688	0.0947	0.1925	0.1385	0.0474	0.1986	-0.205	-0.0615	0.0436	0.3966	-0.0044	-0.0131	0.172	-0.0366	0.163	17.2374	121.4745	34.0456
54	0.0767	-0.0152	-0.2048	0.0074	0.0494	0.7092	0.0421	-0.0423	0.21	0.1184	-0.0078	0.1178	-0.2781	-0.2706	-0.0178	0.6509	0.0756	-0.0414	0.3531	0.0056	0.3193	18.6569	125.9175	12.7841
55	0.0858	-0.0681	-0.184	0.7701	0.6061	0.8	0.0577	0.2082	-0.0348	-0.0665	0.0253	-0.0266	0.0268	-0.0307	-0.0645	0.5337	-0.0183	0.0015	0.2443	-0.062	0.0718	27.308	99.0346	-6.1046
56	0.8288	0.1455	-0.0502	0.5421	0.0427	0.12	0.041	0.242	0.0233	-0.3071	-0.0309	-0.2917	0.0723	0.2346	-0.1971	0.5046	0.1766	0.1676	0.4639	-0.1377	0.2695	40.6586	121.8912	-44.0326
57	0.4995	-0.1644	0.0595	1.0247	0.2443	0.699	0.0151	0.1716	-0.2027	-0.2088	0.0753	-0.0621	0.1853	0.07	-0.0535	0.4314	0.0236	0.012	0.286	-0.0664	0.3041	23.1197	113.4235	-38.2859
58	1.2833	-0.0736	-0.1339	0.8996	0.0992	0.9642	0.0405	0.1245	-0.4715	-0.3079	0.0372	0.1804	0.3621	-0.0123	-0.0594	0.5106	0.0079	-0.0747	0.2297	-0.0418	0.3568	19.1753	103.204	-32.0593
59	0.4147	-0.159	0.329	1.291	0.1075	0.4663	0.1648	-0.0821	-0.275	0.0076	0.0621	0.0051	0.3396	0.1405	-0.0598	0.4507	0.054	-0.0379	0.251	0.0168	0.2269	23.6924	110.1361	-22.4568
60	1.4204	-0.216	-0.3815	1.0987	0.196	0.7088	0.0161	-0.0406	0.0389	-0.1617	0.0215	-0.1286	-0.0044	0.1422	-0.0594	0.3531	0.0215	0.0338	0.2665	-0.0597	0.223	33.4403	121.2805	-27.6949
61	0.6217	-0.2256	0.1337	1.0759	0.0744	0.6373	-0.0349	-0.1766	0.118	0.4473	0.0622	0.0439	0.077	-0.0016	-0.0382	0.361	0.0144	0.0599	0.2658	0.0174	0.1537	16.1396	130.7528	-13.453
62	0.7926	0.1706	0.4704	0.7873	0.1706	0.2853	-0.0274	-0.3318	-0.2508	0.3238	0.0405	0.1471	0.2021	-0.1461	0.019	0.686	0.1328	0.1923	0.4654	0.0055	0.3406	18.316	147.7103	0.7878
63	0.4774	0.0379	0.227	0.7093	0.3611	0.2734	-0.1097	-0.161	0.1779	-0.0742	-0.0098	-0.1489	-0.2677	0.0954	-0.0161	0.5849	-0.0028	0.0459	0.2713	-0.0751	0.363	28.6915	176.009	-13.3409
64	0.3811	-0.0792	0.0571	0.846	0.1583	0.5058	-0.0347	0.1256	0.1134	-0.5131	-0.0012	0.1637	-0.317	-0.0365	0.0118	0.4421	0.0356	-0.0136	0.2944	0.0286	0.2674	13.5911	162.5398	-40.6261
65	1.5209	0.1729	0.5356	1.7037	0.3006	1.5673	0.0712	0.1185	0.205	-0.4888	-0.0725	0.103	-0.2749	-0.0019	0.0394	0.4381	0.0678	0.0422	0.2709	-0.0434	0.2965	19.8587	175.8565	-30.3971
66	2.1951	0.0014	-0.1646	0.7764	0.2038	1.0201	-0.0355	0.4174	0.4548	-0.5228	0.035	-0.0891	-0.5976	0.1107	-0.0099	0.6011	-0.0136	-0.0184	0.2477	0.042	0.418	24.6084	182.085	-34.1875
67	0.6105	0.0436	0.0078	1.1215	0.1838	0.5545	-0.1167	-0.1217	0.1222	-0.0299	0.0515	0.1363	-0.2345	0.0093	0.0012	0.195	0.0528	0.0681	0.2188	-0.0018	0.2237	16.0027	165.4689	-23.8047
68	1.3533	-0.5288	0.1031	0.8361	0.1552	0.7642	-0.1236	-0.3058	-0.1586	0.1472	0.1902	-0.0397	0.3298	0.1493	0.0365	0.4237	0.1151	0.107	0.2527	-0.0032	0.1834	22.258	145.4421	-11.2357
69	0.3357	-0.3371	-0.2861	1.7667	0.0952	0.9299	-0.1705	-0.2065	0.0245	0.1645	0.0126	-0.3335	-0.126	0.1272	-0.1664	0.3097	0.0758	0.0995	0.2744	-0.0331	0.0995	29.8129	151.0153	-14.6353
70	0.0175	-0.0184	-0.0036	0.0186	-0.0022	0.0146	0.149	-0.2415	0.2692	0.2629	0.0373	-0.3061	-0.1074	0.0288	-0.0676	0.7315	0.0036	0.0369	0.3644	-0.0534	0.4229	26.6007	133.652	0.4087
71	0.5206	-0.0107	-0.2499	0.7128	-0.2238	0.1945	-0.059	-0.0142	-0.174	0.0233	-0.116	0.0504	0.236	-0.0736	-0.0471	0.6915	-0.0316	-0.0438	0.3324	0.0617	0.3949	15.1954	104.0983	-13.9545
72	0.4811	-0.2356	-0.0342	0.8229	-0.1098	0.5544	-0.3877	-0.5821	0.4307	0.8275	0.1562	-0.6495	-0.1501	0.0158	-0.486	0.7027	0.5118	-0.3752	0.4605	-0.3582	0.6144	40.4862	168.7336	64.5573
73	0.1401	-0.0071	0.0599	0.8269	-0.0818	0.8662	-0.3683	-0.3082	0.4763	0.4293	-0.0118	-0.485	-0.3391	-0.0139	-0.5605	0.3307	0.301	-0.3088	0.2819	-0.3479	0.8972	37.1492	183.243	51.9032
74	0.7584	-0.4606	0.151	0.8705	-0.5222	0.3814	-0.391	-0.2436	0.515	0.3627	0.0938	-0.6204	-0.3321	-0.0832	-0.3523	0.164	0.1172	-0.0967	0.2606	-0.2	0.6367	32.6242	183.8844	45.8166
75	0.2532	-0.0548	0.0699	0.09	-0.1327	0.1702	-0.2198	-0.207	0.3302	0.2679	0.0198	-0.5463	-0.1451	0.1142	-0.2579	0.2998	0.2106	-0.3518	0.4185	-0.1996	1.4123	56.9246	178.0456	51.0249
76	0.3907	-0.0998	0.0148	0.2901	-0.2005	0.3792	-0.2413	-0.1533	0.1976	0.2172	0.0982	-0.3335	-0.0904	0.0501	-0.3062	0.7937	0.4697	-0.5794	0.6217	-0.2754	0.7761	54.6276	159.0159	63.2648
77	0.0256	0.0857	-0.0877	0.3274	-0.2602	0.3931	-0.0602	-0.1162	0.1189	0.2887	-0.0881	-0.3325	0.0138	0.313	-0.2474	0.5958	0.2011	-0.5422	0.5869	-0.3334	1.1821	57.3521	178.8551	58.2744
78	0.1066	-0.05	-0.0532	0.1442	-0.1169	0.1939	-0.0415	-0.2316	0.2136	0.3236	0.0643	-0.4728	0.0256	0.1204	-0.0539	0.3209	-0.0237	-0.3307	0.3593	-0.156	1.3682	47.5834	194.3474	45.201
79	0.2259	-0.0648	0.0532	0.5741	0.1221	0.2077	-0.3044	-0.3812	0.5406	0.524	0.1323	-0.9143	-0.0748	-0.0064	-0.4124	0.3221	0.3377	-0.5412	0.4676	-0.2639	0.9525	45.9729	174.3848	53.9729

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'G' AND (RESID 19 THROUGH 69 )
2	X-RAY DIFFRACTION	2	CHAIN 'G' AND (RESID 70 THROUGH 309 )
3	X-RAY DIFFRACTION	3	CHAIN 'G' AND (RESID 310 THROUGH 347 )
4	X-RAY DIFFRACTION	4	CHAIN 'G' AND (RESID 348 THROUGH 579 )
5	X-RAY DIFFRACTION	5	CHAIN 'D' AND (RESID 5 THROUGH 105 )
6	X-RAY DIFFRACTION	6	CHAIN 'D' AND (RESID 106 THROUGH 124 )
7	X-RAY DIFFRACTION	7	CHAIN 'D' AND (RESID 125 THROUGH 349 )
8	X-RAY DIFFRACTION	8	CHAIN 'L' AND (RESID 20 THROUGH 69 )
9	X-RAY DIFFRACTION	9	CHAIN 'L' AND (RESID 70 THROUGH 130 )
10	X-RAY DIFFRACTION	10	CHAIN 'L' AND (RESID 131 THROUGH 167 )
11	X-RAY DIFFRACTION	11	CHAIN 'L' AND (RESID 168 THROUGH 255 )
12	X-RAY DIFFRACTION	12	CHAIN 'L' AND (RESID 256 THROUGH 299 )
13	X-RAY DIFFRACTION	13	CHAIN 'L' AND (RESID 300 THROUGH 362 )
14	X-RAY DIFFRACTION	14	CHAIN 'L' AND (RESID 363 THROUGH 424 )
15	X-RAY DIFFRACTION	15	CHAIN 'L' AND (RESID 425 THROUGH 546 )
16	X-RAY DIFFRACTION	16	CHAIN 'L' AND (RESID 547 THROUGH 579 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 19 THROUGH 299 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 300 THROUGH 358 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 359 THROUGH 511 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 512 THROUGH 579 )
21	X-RAY DIFFRACTION	21	CHAIN 'I' AND (RESID 20 THROUGH 54 )
22	X-RAY DIFFRACTION	22	CHAIN 'I' AND (RESID 55 THROUGH 130 )
23	X-RAY DIFFRACTION	23	CHAIN 'I' AND (RESID 131 THROUGH 220 )
24	X-RAY DIFFRACTION	24	CHAIN 'I' AND (RESID 221 THROUGH 322 )
25	X-RAY DIFFRACTION	25	CHAIN 'I' AND (RESID 323 THROUGH 362 )
26	X-RAY DIFFRACTION	26	CHAIN 'I' AND (RESID 363 THROUGH 475 )
27	X-RAY DIFFRACTION	27	CHAIN 'I' AND (RESID 476 THROUGH 511 )
28	X-RAY DIFFRACTION	28	CHAIN 'I' AND (RESID 512 THROUGH 579 )
29	X-RAY DIFFRACTION	29	CHAIN 'K' AND (RESID 19 THROUGH 130 )
30	X-RAY DIFFRACTION	30	CHAIN 'K' AND (RESID 131 THROUGH 220 )
31	X-RAY DIFFRACTION	31	CHAIN 'K' AND (RESID 221 THROUGH 303 )
32	X-RAY DIFFRACTION	32	CHAIN 'K' AND (RESID 304 THROUGH 362 )
33	X-RAY DIFFRACTION	33	CHAIN 'K' AND (RESID 363 THROUGH 511 )
34	X-RAY DIFFRACTION	34	CHAIN 'K' AND (RESID 512 THROUGH 579 )
35	X-RAY DIFFRACTION	35	CHAIN 'A' AND (RESID 5 THROUGH 84 )
36	X-RAY DIFFRACTION	36	CHAIN 'A' AND (RESID 85 THROUGH 106 )
37	X-RAY DIFFRACTION	37	CHAIN 'A' AND (RESID 107 THROUGH 124 )
38	X-RAY DIFFRACTION	38	CHAIN 'A' AND (RESID 125 THROUGH 219 )
39	X-RAY DIFFRACTION	39	CHAIN 'A' AND (RESID 220 THROUGH 269 )
40	X-RAY DIFFRACTION	40	CHAIN 'A' AND (RESID 270 THROUGH 306 )
41	X-RAY DIFFRACTION	41	CHAIN 'A' AND (RESID 307 THROUGH 332 )
42	X-RAY DIFFRACTION	42	CHAIN 'A' AND (RESID 333 THROUGH 349 )
43	X-RAY DIFFRACTION	43	CHAIN 'B' AND (RESID 5 THROUGH 84 )
44	X-RAY DIFFRACTION	44	CHAIN 'B' AND (RESID 85 THROUGH 124 )
45	X-RAY DIFFRACTION	45	CHAIN 'B' AND (RESID 125 THROUGH 219 )
46	X-RAY DIFFRACTION	46	CHAIN 'B' AND (RESID 220 THROUGH 294 )
47	X-RAY DIFFRACTION	47	CHAIN 'B' AND (RESID 295 THROUGH 317 )
48	X-RAY DIFFRACTION	48	CHAIN 'B' AND (RESID 318 THROUGH 333 )
49	X-RAY DIFFRACTION	49	CHAIN 'B' AND (RESID 334 THROUGH 349 )
50	X-RAY DIFFRACTION	50	CHAIN 'F' AND (RESID 5 THROUGH 84 )
51	X-RAY DIFFRACTION	51	CHAIN 'F' AND (RESID 85 THROUGH 142 )
52	X-RAY DIFFRACTION	52	CHAIN 'F' AND (RESID 143 THROUGH 219 )
53	X-RAY DIFFRACTION	53	CHAIN 'F' AND (RESID 220 THROUGH 305 )
54	X-RAY DIFFRACTION	54	CHAIN 'F' AND (RESID 306 THROUGH 332 )
55	X-RAY DIFFRACTION	55	CHAIN 'F' AND (RESID 333 THROUGH 349 )
56	X-RAY DIFFRACTION	56	CHAIN 'M' AND (RESID 5 THROUGH 26 )
57	X-RAY DIFFRACTION	57	CHAIN 'M' AND (RESID 27 THROUGH 106 )
58	X-RAY DIFFRACTION	58	CHAIN 'M' AND (RESID 107 THROUGH 152 )
59	X-RAY DIFFRACTION	59	CHAIN 'M' AND (RESID 153 THROUGH 189 )
60	X-RAY DIFFRACTION	60	CHAIN 'M' AND (RESID 190 THROUGH 219 )
61	X-RAY DIFFRACTION	61	CHAIN 'M' AND (RESID 220 THROUGH 306 )
62	X-RAY DIFFRACTION	62	CHAIN 'M' AND (RESID 307 THROUGH 332 )
63	X-RAY DIFFRACTION	63	CHAIN 'M' AND (RESID 333 THROUGH 349 )
64	X-RAY DIFFRACTION	64	CHAIN 'H' AND (RESID 5 THROUGH 85 )
65	X-RAY DIFFRACTION	65	CHAIN 'H' AND (RESID 86 THROUGH 105 )
66	X-RAY DIFFRACTION	66	CHAIN 'H' AND (RESID 106 THROUGH 135 )
67	X-RAY DIFFRACTION	67	CHAIN 'H' AND (RESID 136 THROUGH 219 )
68	X-RAY DIFFRACTION	68	CHAIN 'H' AND (RESID 220 THROUGH 243 )
69	X-RAY DIFFRACTION	69	CHAIN 'H' AND (RESID 244 THROUGH 304 )
70	X-RAY DIFFRACTION	70	CHAIN 'H' AND (RESID 305 THROUGH 332 )
71	X-RAY DIFFRACTION	71	CHAIN 'H' AND (RESID 333 THROUGH 349 )
72	X-RAY DIFFRACTION	72	CHAIN 'E' AND (RESID 21 THROUGH 84 )
73	X-RAY DIFFRACTION	73	CHAIN 'E' AND (RESID 85 THROUGH 167 )
74	X-RAY DIFFRACTION	74	CHAIN 'E' AND (RESID 168 THROUGH 255 )
75	X-RAY DIFFRACTION	75	CHAIN 'E' AND (RESID 256 THROUGH 322 )
76	X-RAY DIFFRACTION	76	CHAIN 'E' AND (RESID 323 THROUGH 374 )
77	X-RAY DIFFRACTION	77	CHAIN 'E' AND (RESID 375 THROUGH 405 )
78	X-RAY DIFFRACTION	78	CHAIN 'E' AND (RESID 406 THROUGH 444 )
79	X-RAY DIFFRACTION	79	CHAIN 'E' AND (RESID 445 THROUGH 579 )

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