PDB-9r51: Dimeric state of the F420-reducing hydrogenase from Methanothermo...

ID or keywords:

Entry

Database: PDB / ID: 9r51

Title

Dimeric state of the F420-reducing hydrogenase from Methanothermococcus thermolithotrophicus in crystalline form 1

Components

(F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit ...) x 3

Keywords

OXIDOREDUCTASE / [NiFe]-hydrogenase / redox cycle / catalysis / [4Fe-4S]-cluster / F420 cofactor / FAD / hydrogen activation / thermophilic methanogen

Function / homology

FLAVIN-ADENINE DINUCLEOTIDE / : / Chem-NFU / IRON/SULFUR CLUSTER

Function and homology information

Biological species

Methanothermococcus thermolithotrophicus DSM 2095 (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Jespersen, M. / Lemaire, O.N. / Wagner, T.

Funding support

Germany, 3items

Citation

Journal: Chembiochem / Year: 2025
Title: Structural and Spectroscopic Insights into Catalytic Intermediates of a [NiFe]-hydrogenase from Group 3.
Authors: Jespersen, M. / Lorent, C. / Lemaire, O.N. / Zebger, I. / Wagner, T.

History

Deposition	May 8, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 22, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9r51.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb9r51.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	9r51.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9r51_validation.pdf.gz	13.3 MB	Display	wwPDB validaton report
Full document	9r51_full_validation.pdf.gz	13.3 MB	Display
Data in XML	9r51_validation.xml.gz	173.1 KB	Display
Data in CIF	9r51_validation.cif.gz	225.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/r5/9r51 ftp://data.pdbj.org/pub/pdb/validation_reports/r5/9r51	HTTPS FTP

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Related structure data

Related structure data	9r52C 9r5iC 9r6zC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

B: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

C: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

D: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

E: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

F: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

G: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

H: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

I: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

J: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

K: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

L: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

hetero molecules

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

1

A: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

B: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

C: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

D: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

E: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

F: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

hetero molecules

defined by author&software
Evidence: gel filtration, native gel electrophoresis
214 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

H: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

I: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

J: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha

K: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma

L: F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta

hetero molecules

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

Unit cell

Length a, b, c (Å)	192.710, 192.710, 386.212
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

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F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit ... , 3 types, 12 molecules ADGJBFILCEHK

#1: Protein	F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit alpha Mass: 45839.492 Da / Num. of mol.: 4 / Source method: isolated from a natural source Details: The C-terminal extension has been cleaved off during maturation. Source: (natural) Methanothermococcus thermolithotrophicus DSM 2095 (archaea) Cell line: / / Organ: / / Plasmid details: / / Variant: / / Strain: DSM 2095 / Tissue: / / References: coenzyme F420 hydrogenase
#2: Protein	F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit beta Mass: 31091.084 Da / Num. of mol.: 4 / Source method: isolated from a natural source Source: (natural) Methanothermococcus thermolithotrophicus DSM 2095 (archaea) Cell line: / / Organ: / / Plasmid details: / / Variant: / / Strain: DSM 2095 / Tissue: / / References: coenzyme F420 hydrogenase
#3: Protein	F420-reducing [NiFe]-hydrogenase from Methanothermococcus thermolithotrophicus subunit gamma Mass: 26070.508 Da / Num. of mol.: 4 / Source method: isolated from a natural source Source: (natural) Methanothermococcus thermolithotrophicus DSM 2095 (archaea) Cell line: / / Organ: / / Plasmid details: / / Variant: / / Strain: DSM 2095 / Tissue: / / References: coenzyme F420 hydrogenase

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Non-polymers , 10 types, 1977 molecules

#4: Chemical	ChemComp-NFU / formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) / NI-FE REDUCED ACTIVE CENTER Mass: 195.591 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: C₃HFeN₂NiO / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: SO₄
#7: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: C₃H₈O₃
#8: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#9: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Fe₄S₄ / Feature type: SUBJECT OF INVESTIGATION
#10: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#11: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#12: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#13: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1888 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 5.14 Å³/Da / Density % sol: 76.1 % / Description: Thick black plate almost cubic
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: The enzyme used for crystallization was at a concentration of 16 mg/ml in 25 mM Tris/HCl pH 7.6, 10 % (v/v) glycerol, 2 mM FAD and 2 mM dithiothreitol. Crystals were obtained anaerobically ...Details: The enzyme used for crystallization was at a concentration of 16 mg/ml in 25 mM Tris/HCl pH 7.6, 10 % (v/v) glycerol, 2 mM FAD and 2 mM dithiothreitol. Crystals were obtained anaerobically in a Coy tent filled with a N2/H2 (97:3%) atmosphere by initial screening at 20 degrees Celsius using the sitting drop method on 96-well MCR two-drop crystallization plates in polystyrene (SWISSCI). The reservoir contained 90 ul of crystallization solution. The crystallization solution contained 45 % (w/v) Pentaerythritol ethoxylate (3/4 EO/OH) 270, 100 mM HEPES pH 7.5, and 200 mM (NH4)2SO4. Drops of 0.7 ul protein and 0.7 ul crystallization solution were spotted.

Crystal

Density Matthews: 5.14 Å³/Da / Density % sol: 76.1 % / Description: Thick black plate almost cubic

Crystal grow

Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: The enzyme used for crystallization was at a concentration of 16 mg/ml in 25 mM Tris/HCl pH 7.6, 10 % (v/v) glycerol, 2 mM FAD and 2 mM dithiothreitol. Crystals were obtained anaerobically ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: BM30A / Wavelength: 1.3871 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 23, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.3871 Å / Relative weight: 1
Reflection	Resolution: 2.3→48.86 Å / Num. obs: 365266 / % possible obs: 99.8 % / Redundancy: 5.7 % / B_iso Wilson estimate: 44.66 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.091 / R_pim(I) all: 0.042 / R_rim(I) all: 0.1 / Net I/σ(I): 13.6
Reflection shell	Resolution: 2.3→2.42 Å / Redundancy: 4.7 % / R_merge(I) obs: 0.597 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 52491 / CC_1/2: 0.565 / R_pim(I) all: 0.304 / R_rim(I) all: 0.673 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
BUSTER		refinement
PDB_EXTRACT		data extraction
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.3→31.55 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 22.42 / Stereochemistry target values: ML
Details: Model improvement was manually performed in Coot, and the refinement was done with Buster and PHENIX. Translation Libration screw was applied during the refinement. Hydrogens in riding ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2074	18426	5.05 %	RANDOM
R_work	0.1798	-	-	-
obs	0.1812	365025	99.82 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 54.94 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→31.55 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28188	0	735	1888	30811

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	29490
X-RAY DIFFRACTION	f_angle_d	1.005	39984
X-RAY DIFFRACTION	f_dihedral_angle_d	16.379	10976
X-RAY DIFFRACTION	f_chiral_restr	0.066	4554
X-RAY DIFFRACTION	f_plane_restr	0.007	4988

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 (%)
2.3-2.33	0.3734	664	0.3604	11058	X-RAY DIFFRACTION	97
2.33-2.35	0.3698	575	0.3472	11379	X-RAY DIFFRACTION	99
2.35-2.38	0.3612	641	0.3218	11458	X-RAY DIFFRACTION	100
2.38-2.41	0.3338	534	0.2935	11530	X-RAY DIFFRACTION	100
2.41-2.44	0.3119	635	0.2776	11431	X-RAY DIFFRACTION	100
2.44-2.48	0.3077	592	0.2645	11526	X-RAY DIFFRACTION	100
2.48-2.51	0.2973	722	0.2583	11369	X-RAY DIFFRACTION	100
2.51-2.55	0.2977	649	0.2476	11445	X-RAY DIFFRACTION	100
2.55-2.59	0.2751	566	0.2438	11578	X-RAY DIFFRACTION	100
2.59-2.63	0.2752	634	0.2407	11475	X-RAY DIFFRACTION	100
2.63-2.68	0.249	538	0.23	11577	X-RAY DIFFRACTION	100
2.68-2.73	0.2561	595	0.2164	11503	X-RAY DIFFRACTION	100
2.73-2.78	0.2384	584	0.2069	11537	X-RAY DIFFRACTION	100
2.78-2.84	0.2325	586	0.1996	11580	X-RAY DIFFRACTION	100
2.84-2.9	0.2157	575	0.1979	11525	X-RAY DIFFRACTION	100
2.9-2.96	0.2391	671	0.1981	11516	X-RAY DIFFRACTION	100
2.96-3.04	0.2375	618	0.1898	11497	X-RAY DIFFRACTION	100
3.04-3.12	0.211	661	0.1808	11490	X-RAY DIFFRACTION	100
3.12-3.21	0.2108	615	0.1742	11584	X-RAY DIFFRACTION	100
3.21-3.32	0.1911	590	0.17	11550	X-RAY DIFFRACTION	100
3.32-3.43	0.2004	628	0.1673	11552	X-RAY DIFFRACTION	100
3.43-3.57	0.1858	596	0.1526	11607	X-RAY DIFFRACTION	100
3.57-3.73	0.1751	600	0.1477	11583	X-RAY DIFFRACTION	100
3.73-3.93	0.1822	531	0.1483	11733	X-RAY DIFFRACTION	100
3.93-4.18	0.1686	682	0.1391	11534	X-RAY DIFFRACTION	100
4.18-4.5	0.1616	638	0.1343	11627	X-RAY DIFFRACTION	100
4.5-4.95	0.1585	615	0.1374	11709	X-RAY DIFFRACTION	100
4.95-5.66	0.1772	607	0.1527	11726	X-RAY DIFFRACTION	100
5.66-7.12	0.1708	669	0.1605	11774	X-RAY DIFFRACTION	100
7.12-31.55	0.1708	615	0.1609	12146	X-RAY DIFFRACTION	100

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	0.5409	0.3582	0.6816	1.0199	-0.0759	1.1288	-0.2144	-0.1077	0.315	0.323	0.0729	-0.1435	-0.1526	-0.0334	0.1517	0.5321	0.129	0.0107	0.3029	-0.0044	0.4513	86.1875	45.8181	-48.0978
2	4.8956	1.038	-0.8112	2.9788	-1.1608	2.5095	0.1255	0.3609	0.4988	0.0863	0.1476	0.3578	-0.0208	-0.0651	-0.2342	0.5715	0.1559	0.0086	0.3478	0.0935	0.6605	71.1902	61.2464	-59.9302
3	5.6536	1.9582	-1.895	6.2388	-2.6542	6.1461	-0.5829	-0.1005	-0.103	0.2125	0.0838	0.004	-0.3079	-0.0507	0.4778	0.6373	0.1407	0.0433	0.313	0.0592	0.6998	67.4685	64.6255	-55.4646
4	0.7208	0.5399	0.0778	0.4018	0.1555	1.8858	-0.1701	-0.2165	0.3994	0.3415	0.1779	0.1471	-0.3995	-0.3381	0.0449	0.7032	0.2136	0.0997	0.3464	0.0191	0.5379	72.2018	48.6207	-43.5947
5	3.507	-0.2116	-0.1175	2.0342	0.6067	2.1876	-0.1967	-0.3147	1.0679	0.5072	0.0837	-0.2019	-0.5399	0.032	0.0759	0.8153	0.1059	-0.0981	0.3407	-0.1146	0.7445	86.777	63.9832	-36.8766
6	1.8369	2.1356	0.5357	6.0049	0.133	0.1785	-0.1339	-0.4754	0.0686	0.6031	0.0094	0.6071	0.0071	-0.1778	0.1333	0.7116	0.1994	0.1673	0.4321	-0.011	0.5291	67.3211	44.927	-36.5262
7	2.4343	0.6711	-0.3925	0.5002	-0.4426	0.3874	-0.0019	-0.0239	-0.1014	-0.0816	-0.0076	0.3038	0.0171	-0.0572	0.0002	0.5914	-0.1874	-0.1153	0.341	0.011	0.6752	45.9533	-49.5966	-2.7228
8	1.5999	0.1208	0.1843	1.3117	-0.3866	1.0341	-0.0984	-0.1217	0.5805	0.2222	-0.0641	0.4308	-0.3617	-0.0435	0.1522	0.6183	-0.1671	-0.0563	0.3374	-0.0835	0.7353	50.0529	-27.5151	11.008
9	3.3756	-4.1674	1.888	7.6745	-4.141	3.1126	0.1819	-0.1449	-0.2208	0.1787	0.0886	1.7504	-0.2258	-0.3529	-0.2951	0.5703	-0.1523	-0.0311	0.5164	-0.0384	0.9743	29.3786	-46.8473	9.7752
10	1.8153	-0.1617	-1.0302	1.0981	0.1527	2.9748	-0.1259	-0.1258	0.0129	0.0719	-0.0405	0.2628	0.0919	0.1536	0.1832	0.5291	-0.1995	-0.0255	0.3218	0.0105	0.4982	53.0114	-51.8638	11.3457
11	3.2083	0.3493	0.861	3.9583	-0.0199	2.886	0.1122	-0.3796	0.26	0.4794	-0.174	0.8446	-0.3135	-0.1098	0.0903	0.5883	-0.1469	0.1129	0.351	-0.1045	0.6097	42.6285	-35.5467	20.0466
12	1.7086	0.5593	-0.0199	1.2216	-0.2143	0.9681	0.0174	-0.0829	0.218	0.0664	-0.1031	0.2245	-0.1605	0.0692	0.0858	0.5315	-0.2002	-0.056	0.3274	0.0159	0.5124	56.0873	-42.3092	9.7178
13	1.3484	0.8175	0.3601	0.871	0.3739	1.8019	-0.26	0.0559	0.5062	-0.4327	0.1459	0.6577	-0.2619	-0.2439	0.1301	0.6532	-0.1626	-0.198	0.3711	0.0673	0.8549	44.9343	-26.595	-6.6744
14	2.9783	4.0921	-0.6315	9.2754	1.2456	1.4683	-0.2969	0.4644	0.0122	-1.1834	0.5053	0.3379	0.243	-0.3303	-0.1309	0.6976	-0.2057	-0.2887	0.4662	0.0479	0.8327	36.0278	-43.7799	-12.384
15	3.4457	-0.1328	-0.2309	0.4456	0.6889	1.0355	-0.2017	0.2275	-0.5814	-0.7576	0.2042	0.7251	0.1225	-0.3313	0.015	0.7357	-0.2536	-0.2866	0.4388	0.0666	0.6409	49.4203	-36.6665	-16.33
16	4.7682	-4.0061	2.5141	3.4226	-2.3895	2.9735	-0.0925	0.2553	-0.472	-0.4866	0.1351	0.9074	0.4446	-0.4307	-0.0062	0.8592	-0.3309	-0.2673	0.5997	-0.0052	0.6913	49.7833	-41.4985	-19.8513
17	0.5668	-0.2206	-0.2864	1.4512	-0.3319	0.7614	-0.0772	0.1023	0.2654	-0.4384	0.1406	0.2199	0.0236	-0.0903	-0.0637	0.621	-0.224	-0.1869	0.3512	0.0619	0.6585	57.1945	-32.6725	-12.159
18	6.7512	-5.9387	0.5881	7.8023	-1.4548	1.5688	-0.0508	0.6246	0.7938	-0.9035	-0.0968	0.0653	-0.4361	0.0493	0.1531	0.8482	-0.2747	-0.2804	0.5173	0.1581	0.8341	55.791	-17.8883	-20.3063
19	2.3361	0.2348	-0.6821	0.6991	-0.1785	0.1913	-0.1161	0.2201	0.0283	-0.368	0.1603	0.4451	0.4362	-0.2091	-0.0067	0.7157	-0.2196	-0.1195	0.3212	0.0564	0.5606	72.6511	-19.7159	-8.0536
20	3.4496	0.9274	0.8724	3.8933	-0.6733	2.7445	-0.324	0.0801	0.5355	-0.1835	0.1564	0.3742	-0.2376	-0.184	0.1831	0.6941	-0.2141	-0.171	0.3468	0.0806	0.5712	67.6943	-16.2398	-9.8143
21	1.4383	-0.4209	-0.8611	2.5049	-0.3122	0.8149	-0.0511	-0.1582	0.5001	0.0348	0.0403	0.4974	-0.0991	-0.0935	0.0189	0.679	-0.1833	-0.0465	0.3508	-0.0359	0.9427	67.3879	6.6244	2.9889
22	1.2139	-0.7647	-0.7872	1.1296	-0.3074	1.779	-0.0037	-0.213	0.3238	0.1376	0.1163	0.0278	-0.0002	0.1005	-0.0962	0.6106	-0.1736	-0.0213	0.3823	-0.0295	0.6759	70.8209	-4.1255	6.126
23	1.0583	0.0579	0.2713	1.3667	-0.3652	0.9978	-0.0486	0.021	0.4092	-0.1022	0.1088	0.5595	-0.0866	-0.125	-0.062	0.5909	-0.1605	-0.0935	0.3002	0.0185	0.7087	68.2178	-6.0711	-2.3393
24	2.5067	-0.1106	0.2844	3.0381	0.4717	3.0795	-0.099	0.0462	0.0472	-0.0812	0.1272	-0.0201	-0.4045	0.0892	0.0097	0.6382	-0.2521	-0.0441	0.3849	-0.0663	0.6617	89.1158	8.343	0.8031
25	1.3636	-1.0293	-0.411	2.1837	0.4512	1.4468	-0.1372	-0.1179	0.4866	-0.3845	0.143	0.9288	-0.3682	-0.0497	-0.0063	0.7474	-0.1944	-0.1415	0.3199	0.0721	1.0079	68.153	6.157	-6.7318
26	3.899	0.3982	-4.8467	1.6491	-0.576	8.6283	0.2407	0.0202	0.5813	-0.4419	-0.4061	0.2596	-1.4426	0.084	0.1386	0.9994	-0.1124	-0.0553	0.4014	0.0175	1.4905	65.1297	20.4944	-3.5721
27	0.1879	-1.0188	-0.2755	6.3794	1.6457	0.4446	-0.11	0.6677	0.5288	-0.9497	0.217	0.0484	-0.388	0.2396	-0.371	0.9683	-0.3125	-0.241	0.3786	0.2199	0.7674	75.8948	-1.1584	-21.5606
28	1.0069	0.6483	-0.1226	1.2595	-0.0651	0.4501	-0.0426	-0.0395	-0.1257	-0.1229	0.005	-0.3541	0.1995	-0.0172	0.0426	0.6326	-0.1672	-0.0178	0.3061	0.0782	0.5089	103.9761	-23.9736	-5.7604
29	1.2359	0.5074	-0.0579	1.6718	0.0506	1.2908	-0.0054	-0.1088	-0.4017	0.0175	-0.0474	-0.5773	0.3651	0.1752	0.075	0.641	-0.118	-0.0106	0.3045	0.1107	0.725	113.1946	-29.6985	-3.1799
30	1.4483	0.2968	-0.0154	1.1969	0.1421	1.0222	0.0345	-0.091	-0.3266	0.076	-0.0866	-0.275	0.2087	-0.1139	0.0857	0.5592	-0.1745	-0.0455	0.2929	0.09	0.4604	102.4225	-23.6327	0.9563
31	2.1331	0.7675	0.2851	1.1144	-0.6869	1.6033	-0.2398	0.1203	-0.6615	-0.4017	0.0118	-0.2412	0.458	0.129	0.2052	0.8706	-0.166	0.1013	0.3289	0.0145	0.5551	103.5693	-33.54	-22.4752
32	3.6931	3.509	0.5206	8.5813	-1.1166	1.422	-0.0788	0.1138	-0.0635	-0.3018	-0.3023	-0.109	0.2815	-0.3304	0.3401	0.7201	-0.1912	0.096	0.3866	0.0067	0.4768	109.5614	-14.4914	-26.4235
33	3.1907	-1.0111	-0.6531	3.3495	1.2547	1.8079	-0.0278	0.3549	0.3489	-0.3493	0.2773	-0.4392	0.0747	0.0275	-0.2366	0.835	-0.2744	0.0204	0.363	0.0258	0.3457	95.7739	-21.2956	-25.5868
34	3.0869	-0.5383	-1.4456	0.7518	0.9165	5.1024	0.0312	-0.1782	0.5245	-0.4022	-0.1319	-0.4653	-0.5904	0.455	0.043	1.0698	-0.3363	-0.0407	0.4843	0.1883	0.6476	94.1117	-15.7102	-27.0394
35	1.104	0.1425	-0.0799	1.7064	-0.2168	1.123	-0.1403	0.2307	-0.1507	-0.556	0.0678	-0.059	0.1375	-0.1056	0.0727	0.7571	-0.27	0.0158	0.3742	0.0483	0.4834	89.823	-29.3405	-22.0938
36	2.0582	0.2605	0.156	3.0128	-0.2095	1.7659	-0.1696	0.1685	-0.0328	-0.4705	0.1115	-0.0004	0.081	-0.0508	0.0491	0.7446	-0.2672	-0.0153	0.32	0.019	0.4949	79.5719	-42.7527	-15.0694
37	2.7085	0.4391	0.3679	2.725	0.9695	1.2626	-0.1781	-0.0965	-0.5974	-0.2383	0.1782	-0.3472	0.2993	0.1117	-0.0207	0.7237	-0.2001	0.1131	0.3505	0.0421	0.8233	85.0672	-67.6436	-10.7318
38	0.9296	-0.0823	-0.4743	1.4555	0.2043	1.1582	-0.3277	-0.0067	-0.4503	-0.423	0.1528	-0.3718	0.1196	0.1032	0.1689	0.6729	-0.1934	0.0359	0.3129	0.0239	0.6024	84.1042	-55.3783	-13.2649
39	2.2889	0.1335	-0.4686	4.9888	-0.7325	1.985	-0.22	0.0506	-0.0263	-0.1476	0.0275	0.181	0.2461	-0.0289	0.1946	0.6447	-0.2229	-0.0206	0.3776	0.0727	0.6957	64.8538	-70.7353	-6.2765
40	2.0009	-0.6791	0.104	2.6973	-0.127	1.1053	-0.3629	0.0466	-0.6085	-0.705	0.3518	-0.4219	0.3673	0.1718	-0.0183	1.0009	-0.2952	0.162	0.3742	-0.0977	0.8068	82.5764	-66.7806	-21.7563
41	2.8074	-0.7019	3.3961	1.6112	-0.7104	4.0964	0.2217	0.2882	-0.4963	-0.932	-0.0574	0.262	1.0239	0.1139	-0.1863	1.0308	-0.203	0.2172	0.4822	-0.1013	1.2261	83.6293	-80.7064	-23.8236
42	0.3799	-1.0677	-0.1768	6.027	0.7035	0.0792	-0.1151	0.4146	-0.3086	-0.6053	0.2158	0.7957	0.1327	-0.5737	0.1169	1.127	-0.4297	-0.1078	0.4356	-0.0653	0.5158	67.4622	-55.7516	-27.8823
43	1.975	-0.9025	-0.3025	1.0231	0.0499	0.4236	-0.0455	0.0441	-0.0575	-0.0104	-0.0251	0.1626	0.0136	-0.0025	0.0691	0.4706	0.1192	0.0483	0.3412	0.0056	0.5028	58.4784	36.2274	-69.9183
44	1.3532	-0.3313	0.1152	1.3622	-0.183	0.9858	-0.0104	0.1672	-0.2868	-0.2121	-0.0439	0.2291	0.1833	-0.1072	0.0539	0.4733	0.1131	0.0238	0.3477	-0.0641	0.5234	52.572	28.6925	-82.0853
45	1.7308	-0.044	0.0215	1.0523	-0.0616	1.1534	0.0308	0.1106	-0.1181	-0.1416	-0.0973	0.0021	0.1304	0.1221	0.0558	0.4271	0.1336	0.0418	0.2759	0.035	0.4692	62.5275	35.3196	-76.6434
46	2.085	0.283	-0.0808	1.8031	-1.0233	2.3104	0.2146	0.0774	-0.6712	0.0493	-0.0309	0.2901	0.3106	0.096	-0.086	0.6538	0.0832	0.0284	0.3189	-0.0498	1.0172	71.9055	-19.9422	-68.4221
47	3.2108	-0.905	1.225	1.4013	-0.5075	1.521	0.0014	0.3538	-0.1923	-0.1911	-0.0752	0.1558	0.0853	0.098	0.0684	0.5487	0.1639	0.0198	0.3522	-0.0713	0.6296	76.2819	-7.1578	-76.5065
48	1.3074	0.7364	-0.3777	1.0525	-0.1057	0.822	-0.0327	0.134	-0.2506	0.0027	0.0705	0.5034	0.0469	-0.1057	-0.0327	0.4678	0.1138	-0.0106	0.2638	-0.0182	0.6262	72.4614	-1.3501	-66.8576
49	2.5672	-0.3415	-0.0163	1.3723	-0.1801	4.6374	0.1954	-0.037	0.1277	-0.2593	-0.0017	-0.0287	0.1269	0.385	-0.2211	0.5727	0.2011	0.0359	0.3687	-0.0266	0.6088	93.9848	-12.9639	-69.5733
50	3.99	-0.4535	-0.5447	4.1989	2.3982	6.4177	-0.3249	-0.1246	-0.7639	0.5246	0.2391	0.4243	-0.1348	-0.0297	0.0845	0.6307	0.1974	0.0411	0.3553	-0.0392	0.6584	93.9588	-18.4965	-65.6947
51	0.4621	0.6323	0.1158	1.2616	0.5644	1.2266	0.01	0.1779	-0.4589	0.09	-0.046	0.6182	0.3745	0.026	0.0249	0.5756	0.1187	0.0277	0.3399	-0.0042	0.936	72.0062	-14.6006	-63.1399
52	2.9731	-2.2863	2.8229	1.979	-2.7765	4.5168	-0.1312	0.0118	-0.8736	-0.0548	-0.0624	0.1915	1.1815	0.0058	0.0449	0.8367	0.0331	-0.1272	0.3728	-0.0583	1.437	69.6771	-28.6105	-68.1388
53	0.5024	1.2573	0.9139	4.1767	2.9455	2.0807	0.0749	-0.2208	-0.6001	0.8103	0.0903	0.0745	0.5477	-0.0006	-0.1613	0.7432	0.0842	0.1893	0.3431	0.1197	0.7191	77.0221	-8.9979	-46.6079
54	1.5664	-1.0356	-0.4232	0.9779	0.6791	3.6272	0.023	0.1117	-0.4867	0.1096	0.0589	0.2788	0.3936	-0.3901	-0.0764	0.5093	0.0679	0.0965	0.3348	0.0652	0.7565	48.8826	18.184	-63.9496
55	3.8058	-3.7223	-0.0879	3.9253	0.7012	1.9259	0.0164	-0.342	0.2253	0.6811	0.2494	0.6471	-0.2013	-0.3626	-0.2296	0.5472	0.1191	0.2407	0.4513	0.0209	0.7269	39.0448	34.8351	-58.1858
56	4.9848	1.767	1.2096	5.4297	0.9163	1.9646	-0.1658	-0.2126	0.3302	0.124	0.2201	0.5426	-0.094	-0.3013	-0.0752	0.4573	0.1328	0.1812	0.3248	0.0623	0.5011	51.6104	27.2396	-52.7635
57	7.5339	5.4157	-1.8637	7.3847	-1.8008	3.4417	0.5426	0.4169	0.961	0.22	-0.2557	1.0839	-0.7175	-0.431	-0.2606	0.5557	0.2432	0.1901	0.4933	-0.0117	0.6596	51.4234	31.7187	-48.755
58	1.8673	0.1554	-0.2257	1.0147	0.4902	0.8174	-0.067	-0.1274	-0.3103	0.3413	0.0358	0.4361	0.081	-0.0903	0.034	0.4688	0.148	0.1054	0.349	0.0569	0.5649	59.4261	20.3001	-54.5969
59	2.1506	0.4572	0.943	1.3417	-1.23	2.0673	0.0776	0.0008	-0.1048	0.1648	-0.0704	0.2563	-0.2156	-0.0397	-0.0245	0.5338	0.1369	0.0824	0.2838	0.0241	0.5656	76.5932	12.4556	-59.7432
60	6.8598	3.4965	1.125	6.3058	1.2003	3.6343	0.4451	0.0468	-0.3093	0.333	-0.5156	0.9299	0.179	-0.3822	0.0566	0.4875	0.0921	0.1532	0.3248	0.0316	0.6376	65.7932	1.067	-54.8786
61	3.0245	-1.2718	1.632	0.3965	-0.7391	1.864	0.1188	-0.0418	-0.3615	-0.0081	0.0045	0.0689	0.0027	-0.0247	-0.1341	0.4552	0.0357	0.0213	0.2467	0.0386	0.4355	108.297	2.9838	-49.5896
62	1.1552	-0.3353	0.6126	1.0638	-0.0696	1.3595	-0.0525	0.0821	0.2605	0.1515	-0.0326	-0.0756	-0.4597	-0.0295	0.1086	0.5805	0.0708	0.0667	0.2531	0.0731	0.4817	107.514	27.2236	-55.2682
63	5.0438	-3.318	3.1148	5.6146	-3.4351	3.076	-0.157	-0.0668	1.1705	0.0387	-0.1135	-0.7783	-0.7029	-0.0148	0.3285	0.8064	-0.0425	0.0309	0.303	0.0187	0.6092	121.1107	33.6536	-49.7716
64	1.2085	-0.2999	0.1625	2.0974	0.1731	3.1082	0.06	0.1622	0.0979	0.0101	-0.0877	-0.4099	-0.1786	0.4802	0.0424	0.3722	0.007	0.0465	0.2522	0.0834	0.487	124.2453	12.0706	-54.3631
65	2.5443	0.6838	-0.753	1.1464	0.7063	1.5754	-0.0032	0.1537	-0.1878	-0.1797	-0.1019	-0.4745	-0.039	0.0846	0.1212	0.4531	0.107	0.0371	0.2686	0.0684	0.5047	114.6551	7.3111	-63.4833
66	1.4799	-0.1686	0.6741	0.723	-0.2892	1.5674	0.0376	0.1565	0.1522	0.0195	-0.047	-0.1149	-0.2939	0.0012	0.0094	0.4624	0.0888	0.0733	0.2284	0.0396	0.3946	110.0348	18.2312	-60.9186
67	3.4591	0.7283	-0.124	2.7532	-0.4962	2.3402	-0.0626	-0.0574	0.6853	0.1664	-0.1988	0.1131	-0.579	0.1712	0.2393	0.5986	0.0689	0.0193	0.2615	0.0304	0.3815	103.9413	22.9986	-37.8715
68	4.0358	-3.9142	-0.7878	8.6549	0.1251	2.4016	-0.0525	-0.0918	-0.463	0.4735	-0.045	0.0547	0.1922	-0.2156	0.0708	0.5614	0.0419	0.0098	0.2806	0.0729	0.4306	109.5175	3.6167	-34.7364
69	3.6657	0.7796	1.2823	3.0053	1.1876	0.7532	0.2603	-0.2861	-0.5624	0.3793	0.0222	-0.4626	0.2091	-0.138	-0.3062	0.6225	0.0996	0.0387	0.27	0.0781	0.3549	95.7865	10.5966	-37.3385
70	4.714	1.1551	1.4233	3.8845	3.343	2.9895	0.1054	0.0587	-0.7106	0.7331	-0.1827	-0.4352	1.5966	0.5217	0.1039	0.7817	0.1099	0.0759	0.3832	0.1264	0.6121	93.8983	4.9095	-36.7767
71	0.6458	-0.0609	0.0384	1.4954	0.8143	1.7042	-0.0774	-0.1249	-0.0653	0.3636	0.0022	0.2281	-0.0082	-0.1094	0.0731	0.5622	0.1425	0.0519	0.2939	0.0795	0.3572	90.4793	18.9948	-40.997
72	3.6675	-1.1611	-0.6834	0.8278	0.8959	1.1233	-0.1297	-0.0729	-0.3227	0.2498	0.0337	0.0905	0.1456	-0.0938	0.0847	0.5295	0.1365	0.0625	0.2748	0.0216	0.4895	80.9536	31.3189	-52.7408
73	4.9919	1.032	1.315	6.5501	1.9473	6.3062	-0.1572	-0.3871	0.3691	1.646	-0.1401	-0.1353	0.259	-0.3086	0.3102	0.7947	0.1585	0.0354	0.3336	0.041	0.409	82.776	37.3014	-37.4623
74	2.9129	-0.1856	0.2523	1.3981	0.5466	1.4978	-0.0925	-0.077	0.4071	0.1149	0.0166	-0.2395	-0.3687	0.0242	0.0861	0.6165	0.0951	-0.0142	0.2734	-0.0104	0.5717	87.7059	59.7586	-46.4656
75	6.2944	1.5056	0.8044	2.1636	0.1856	0.9792	-0.2566	0.4922	0.2954	-0.0607	0.2585	0.1074	-0.3013	-0.0055	-0.0104	0.5529	0.1213	-0.0019	0.2942	0.0446	0.5159	86.9075	54.5524	-55.7667

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'F' and (resid 81 through 149 )
2	X-RAY DIFFRACTION	2	chain 'F' and (resid 150 through 164 )
3	X-RAY DIFFRACTION	3	chain 'F' and (resid 165 through 184 )
4	X-RAY DIFFRACTION	4	chain 'F' and (resid 185 through 205 )
5	X-RAY DIFFRACTION	5	chain 'F' and (resid 206 through 251 )
6	X-RAY DIFFRACTION	6	chain 'F' and (resid 252 through 282 )
7	X-RAY DIFFRACTION	7	chain 'G' and (resid 2 through 51 )
8	X-RAY DIFFRACTION	8	chain 'G' and (resid 52 through 194 )
9	X-RAY DIFFRACTION	9	chain 'G' and (resid 195 through 214 )
10	X-RAY DIFFRACTION	10	chain 'G' and (resid 215 through 265 )
11	X-RAY DIFFRACTION	11	chain 'G' and (resid 266 through 305 )
12	X-RAY DIFFRACTION	12	chain 'G' and (resid 306 through 393 )
13	X-RAY DIFFRACTION	13	chain 'H' and (resid 2 through 32 )
14	X-RAY DIFFRACTION	14	chain 'H' and (resid 33 through 60 )
15	X-RAY DIFFRACTION	15	chain 'H' and (resid 61 through 78 )
16	X-RAY DIFFRACTION	16	chain 'H' and (resid 79 through 91 )
17	X-RAY DIFFRACTION	17	chain 'H' and (resid 92 through 155 )
18	X-RAY DIFFRACTION	18	chain 'H' and (resid 156 through 170 )
19	X-RAY DIFFRACTION	19	chain 'H' and (resid 171 through 207 )
20	X-RAY DIFFRACTION	20	chain 'H' and (resid 208 through 241 )
21	X-RAY DIFFRACTION	21	chain 'I' and (resid 1 through 56 )
22	X-RAY DIFFRACTION	22	chain 'I' and (resid 57 through 89 )
23	X-RAY DIFFRACTION	23	chain 'I' and (resid 90 through 149 )
24	X-RAY DIFFRACTION	24	chain 'I' and (resid 150 through 184 )
25	X-RAY DIFFRACTION	25	chain 'I' and (resid 185 through 236 )
26	X-RAY DIFFRACTION	26	chain 'I' and (resid 237 through 251 )
27	X-RAY DIFFRACTION	27	chain 'I' and (resid 252 through 282 )
28	X-RAY DIFFRACTION	28	chain 'J' and (resid 2 through 117 )
29	X-RAY DIFFRACTION	29	chain 'J' and (resid 118 through 305 )
30	X-RAY DIFFRACTION	30	chain 'J' and (resid 306 through 393 )
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 2 through 32 )
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 33 through 60 )
33	X-RAY DIFFRACTION	33	chain 'K' and (resid 61 through 78 )
34	X-RAY DIFFRACTION	34	chain 'K' and (resid 79 through 91 )
35	X-RAY DIFFRACTION	35	chain 'K' and (resid 92 through 170 )
36	X-RAY DIFFRACTION	36	chain 'K' and (resid 171 through 241 )
37	X-RAY DIFFRACTION	37	chain 'L' and (resid 1 through 80 )
38	X-RAY DIFFRACTION	38	chain 'L' and (resid 81 through 149 )
39	X-RAY DIFFRACTION	39	chain 'L' and (resid 150 through 188 )
40	X-RAY DIFFRACTION	40	chain 'L' and (resid 189 through 236 )
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 237 through 251 )
42	X-RAY DIFFRACTION	42	chain 'L' and (resid 252 through 282 )
43	X-RAY DIFFRACTION	43	chain 'A' and (resid 2 through 87 )
44	X-RAY DIFFRACTION	44	chain 'A' and (resid 88 through 305 )
45	X-RAY DIFFRACTION	45	chain 'A' and (resid 306 through 393 )
46	X-RAY DIFFRACTION	46	chain 'B' and (resid 1 through 28 )
47	X-RAY DIFFRACTION	47	chain 'B' and (resid 29 through 80 )
48	X-RAY DIFFRACTION	48	chain 'B' and (resid 81 through 149 )
49	X-RAY DIFFRACTION	49	chain 'B' and (resid 150 through 164 )
50	X-RAY DIFFRACTION	50	chain 'B' and (resid 165 through 184 )
51	X-RAY DIFFRACTION	51	chain 'B' and (resid 185 through 236 )
52	X-RAY DIFFRACTION	52	chain 'B' and (resid 237 through 251 )
53	X-RAY DIFFRACTION	53	chain 'B' and (resid 252 through 282 )
54	X-RAY DIFFRACTION	54	chain 'C' and (resid 2 through 32 )
55	X-RAY DIFFRACTION	55	chain 'C' and (resid 33 through 60 )
56	X-RAY DIFFRACTION	56	chain 'C' and (resid 61 through 78 )
57	X-RAY DIFFRACTION	57	chain 'C' and (resid 79 through 91 )
58	X-RAY DIFFRACTION	58	chain 'C' and (resid 92 through 170 )
59	X-RAY DIFFRACTION	59	chain 'C' and (resid 171 through 222 )
60	X-RAY DIFFRACTION	60	chain 'C' and (resid 223 through 241 )
61	X-RAY DIFFRACTION	61	chain 'D' and (resid 2 through 51 )
62	X-RAY DIFFRACTION	62	chain 'D' and (resid 52 through 164 )
63	X-RAY DIFFRACTION	63	chain 'D' and (resid 165 through 195 )
64	X-RAY DIFFRACTION	64	chain 'D' and (resid 196 through 224 )
65	X-RAY DIFFRACTION	65	chain 'D' and (resid 225 through 280 )
66	X-RAY DIFFRACTION	66	chain 'D' and (resid 281 through 393 )
67	X-RAY DIFFRACTION	67	chain 'E' and (resid 2 through 32 )
68	X-RAY DIFFRACTION	68	chain 'E' and (resid 33 through 60 )
69	X-RAY DIFFRACTION	69	chain 'E' and (resid 61 through 78 )
70	X-RAY DIFFRACTION	70	chain 'E' and (resid 79 through 91 )
71	X-RAY DIFFRACTION	71	chain 'E' and (resid 92 through 170 )
72	X-RAY DIFFRACTION	72	chain 'E' and (resid 171 through 222 )
73	X-RAY DIFFRACTION	73	chain 'E' and (resid 223 through 241 )
74	X-RAY DIFFRACTION	74	chain 'F' and (resid 1 through 56 )
75	X-RAY DIFFRACTION	75	chain 'F' and (resid 57 through 80 )

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