PDB-8q5v: MgADP-bound Fe protein of the molybdenum nitrogenase from Methano...

ID or keywords:

Entry

Database: PDB / ID: 8q5v

Title

MgADP-bound Fe protein of the molybdenum nitrogenase from Methanothermococcus thermolithotrophicus

Components

Nitrogenase iron protein 1

Keywords

ELECTRON TRANSPORT /

nitrogenase /

electron donor /

ATPase / [4Fe-4S]-cluster /

electron transfer / conformational changes /

methanogenic archaea /

thermophile /

oxidoreductase / O2-sensitivity /

ADP / N2-fixation

Function / homology

Function and homology information

nitrogenase / carbonyl sulfide nitrogenase activity /

nitrogenase activity /

nitrogen fixation / 4 iron, 4 sulfur cluster binding /

ATP binding /

metal ion binding
Similarity search - Function

Biological species

Methanothermococcus thermolithotrophicus DSM 2095 (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.74 Å

Authors

Maslac, N. / Wagner, T.

Funding support

Germany,

Switzerland, 2items

Citation

Journal: Febs J. / Year: 2024
Title: Structural comparison of (hyper-)thermophilic nitrogenase reductases from three marine Methanococcales.
Authors: Maslac, N. / Cadoux, C. / Bolte, P. / Murken, F. / Gu, W. / Milton, R.D. / Wagner, T.

History

Deposition	Aug 9, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 15, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8q5v.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb8q5v.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	8q5v.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/q5/8q5v ftp://data.pdbj.org/pub/pdb/validation_reports/q5/8q5v	HTTPS FTP

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Related structure data

Related structure data	8q50C 8q5tC 8q5wC 8q5xC C: citing same article (ref.)
Similar structure data	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	#26 - Feb 2002 Nitrogenase similarity (9)

Deposited unit

A: Nitrogenase iron protein 1

B: Nitrogenase iron protein 1

C: Nitrogenase iron protein 1

D: Nitrogenase iron protein 1

E: Nitrogenase iron protein 1

F: Nitrogenase iron protein 1

G: Nitrogenase iron protein 1

H: Nitrogenase iron protein 1

J: Nitrogenase iron protein 1

K: Nitrogenase iron protein 1

L: Nitrogenase iron protein 1

M: Nitrogenase iron protein 1

hetero molecules

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

1

A: Nitrogenase iron protein 1

B: Nitrogenase iron protein 1

hetero molecules

defined by author
Evidence: gel filtration, native gel electrophoresis
63.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Nitrogenase iron protein 1

D: Nitrogenase iron protein 1

hetero molecules

defined by author
63.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Nitrogenase iron protein 1

F: Nitrogenase iron protein 1

hetero molecules

defined by author
64.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Nitrogenase iron protein 1

H: Nitrogenase iron protein 1

hetero molecules

defined by author
63.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

J: Nitrogenase iron protein 1

K: Nitrogenase iron protein 1

hetero molecules

defined by author
64.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

L: Nitrogenase iron protein 1

M: Nitrogenase iron protein 1

hetero molecules

defined by author
64 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	61.478, 87.594, 182.048
Angle α, β, γ (deg.)	93.98, 98.58, 109.65
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 12 molecules ABCDEFGHJKLM

#1: Protein	Nitrogenase iron protein 1 Mass: 31271.863 Da / Num. of mol.: 12 / Source method: isolated from a natural source Source: (natural) Methanothermococcus thermolithotrophicus DSM 2095 (archaea) Cell line: / / Organ: / / Plasmid details: / / Variant: / / Strain: SN-1 / Tissue: / / References: UniProt: P25767

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Non-polymers , 7 types, 76 molecules

#2: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster Mass: 351.640 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe₄S₄ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#7: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 23 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.48 Å³/Da / Density % sol: 50.53 % / Description: Large brown plate
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: The purified protein was crystallised at a final concentration of 32.7 mg/ml with 10 mM ATP and 10 mM MgCl2 by spotting 0.5 ul of crystallisation solution with 0.5 ul of protein sample. ...Details: The purified protein was crystallised at a final concentration of 32.7 mg/ml with 10 mM ATP and 10 mM MgCl2 by spotting 0.5 ul of crystallisation solution with 0.5 ul of protein sample. Crystallisation was done anaerobically in a Coy tent containing N2/H2 (97:3%) atmosphere. The screening was done at 20 degrees Celsius on 96-Well MRC 2-drop polystyrene (SWISSCI) plates containing 90 ul of crystallisation solution. The crystallisation solution in which crystals were obtained contained 20 % w/v polyethylene glycol 8000, 100 mM Tris pH 8.5 and 200 mM magnesium chloride. The crystals were soaked in the crystallisation solution supplemented with 30% glycerol prior freezing in liquid nitrogen.

Crystal

Density Matthews: 2.48 Å³/Da / Density % sol: 50.53 % / Description: Large brown plate

Crystal grow

Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: The purified protein was crystallised at a final concentration of 32.7 mg/ml with 10 mM ATP and 10 mM MgCl2 by spotting 0.5 ul of crystallisation solution with 0.5 ul of protein sample. ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00004 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jan 28, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00004 Å / Relative weight: 1
Reflection	Resolution: 2.74→71 Å / Num. obs: 66142 / % possible obs: 90.5 % / Redundancy: 6.7 % / CC_1/2: 0.983 / R_merge(I) obs: 0.284 / R_pim(I) all: 0.117 / R_rim(I) all: 0.307 / Net I/σ(I): 4.5
Reflection shell	Resolution: 2.74→2.9 Å / Redundancy: 6.7 % / R_merge(I) obs: 1.224 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 3154 / CC_1/2: 0.526 / R_pim(I) all: 0.509 / R_rim(I) all: 1.358 / % possible all: 63.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
autoPROC		data reduction
autoPROC		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.74→39.93 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.19 / Stereochemistry target values: ML
Details: Translation-libration screw was used during refinement.

	R_factor	Num. reflection	% reflection
R_free	0.2543	3242	4.9 %
R_work	0.2172	-	-
obs	0.219	66105	72.08 %

Solvent computation

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

Displacement parameters

B_iso mean: 60.62 Å²

Refinement step

Cycle: LAST / Resolution: 2.74→39.93 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25495	0	462	23	25980

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	26347
X-RAY DIFFRACTION	f_angle_d	1.239	35587
X-RAY DIFFRACTION	f_dihedral_angle_d	15.84	10039
X-RAY DIFFRACTION	f_chiral_restr	0.085	3975
X-RAY DIFFRACTION	f_plane_restr	0.004	4606

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 (%)
2.74-2.79	0.3973	14	0.3328	351	X-RAY DIFFRACTION	9
2.79-2.83	0.346	35	0.2876	756	X-RAY DIFFRACTION	20
2.83-2.88	0.3704	56	0.2885	1199	X-RAY DIFFRACTION	32
2.88-2.92	0.3674	97	0.2872	1609	X-RAY DIFFRACTION	42
2.92-2.98	0.3601	109	0.2825	1763	X-RAY DIFFRACTION	48
2.98-3.04	0.3238	121	0.2768	2127	X-RAY DIFFRACTION	56
3.04-3.1	0.2821	117	0.2644	2291	X-RAY DIFFRACTION	61
3.1-3.16	0.3058	133	0.2754	2385	X-RAY DIFFRACTION	63
3.16-3.24	0.3275	131	0.2675	2710	X-RAY DIFFRACTION	70
3.24-3.32	0.2861	119	0.2655	2693	X-RAY DIFFRACTION	72
3.32-3.41	0.2531	145	0.2518	3064	X-RAY DIFFRACTION	79
3.41-3.51	0.3248	117	0.2581	2554	X-RAY DIFFRACTION	67
3.51-3.62	0.303	167	0.2396	3385	X-RAY DIFFRACTION	89
3.62-3.75	0.2624	131	0.2544	2643	X-RAY DIFFRACTION	71
3.75-3.9	0.2746	148	0.237	3276	X-RAY DIFFRACTION	86
3.9-4.08	0.2836	189	0.2195	3613	X-RAY DIFFRACTION	95
4.08-4.29	0.258	190	0.2046	3755	X-RAY DIFFRACTION	100
4.29-4.56	0.2203	229	0.1853	3785	X-RAY DIFFRACTION	100
4.56-4.91	0.2213	183	0.1733	3810	X-RAY DIFFRACTION	100
4.91-5.41	0.2275	221	0.1837	3744	X-RAY DIFFRACTION	100
5.41-6.19	0.2148	189	0.2056	3815	X-RAY DIFFRACTION	100
6.19-7.79	0.2135	197	0.2042	3759	X-RAY DIFFRACTION	100
7.79-39.93	0.2034	204	0.1733	3776	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	4.234	-3.58	-3.5652	3.9899	1.9839	4.0981	-0.2145	-0.6535	0.4598	0.7058	0.1704	-0.1692	-0.6341	-0.5034	0.0724	0.582	0.1162	-0.0541	0.6857	-0.128	0.1838	19.3759	-0.635	-69.8694
2	2.5106	-1.8874	0.344	2.9547	0.0036	0.8933	-0.2072	-0.5349	-0.1014	0.5256	0.4527	0.3154	-0.2217	-0.6746	-0.1581	0.3356	0.1629	0.0815	0.5773	0.0468	0.2503	14.2826	-9.5853	-77.3975
3	1.2859	0.5362	-0.8504	1.4375	-0.6009	1.3782	-0.0158	-0.1773	-0.3168	0.2613	0.0653	0.0392	0.2565	-0.2126	0.0928	0.0002	-0.1274	0.0576	0.4747	0.1979	0.4074	15.5615	-18.8604	-89.0681
4	1.3657	0.5564	-1.0222	1.2018	-0.4973	4.1661	-0.0891	-0.4051	-0.5702	0.2251	0.1801	0.4604	0.8469	-0.3211	-0.0134	0.4551	-0.1411	0.0165	0.5442	0.2284	0.5761	12.0778	-30.1847	-80.3721
5	1.9461	-0.8406	0.741	2.6496	0.0356	2.1188	-0.1502	-0.6023	-0.5593	0.4943	-0.1639	-0.2945	1.1029	0.2194	0.1857	0.7156	0.0766	0.0791	0.4765	0.2393	0.5803	35.7707	-34.5271	-64.8801
6	3.2227	-1.1369	1.9096	4.3004	-1.6314	5.2294	-0.4038	-0.9295	0.027	0.7655	-0.0318	-0.6987	0.3508	0.3794	0.3906	0.4856	0.1014	-0.0396	0.5935	0.1555	0.4651	36.4898	-23.8362	-63.6142
7	2.741	0.1275	-0.2735	3.6118	-0.9907	3.5195	-0.0359	-0.0618	-0.1937	-0.1248	-0.3199	-0.9113	0.6318	0.6066	0.3112	0.3383	0.0822	0.0855	0.4449	0.1967	0.5262	42.4366	-22.4179	-81.0286
8	0.1426	-0.1892	0.4248	1.267	-0.3979	1.3044	-0.2559	-0.0122	-0.4525	0.2757	-0.2228	-0.4251	0.6077	0.5952	0.3863	0.5336	0.1992	0.2203	0.5492	0.2889	0.9016	44.7963	-27.6836	-81.1559
9	2.8256	0.9167	-1.1012	4.7087	-0.8107	4.8909	-0.1023	0.3405	0.3029	-0.3578	-0.1419	-0.9326	-0.8418	0.6244	0.2321	0.4271	-0.0923	-0.0405	0.6865	0.2763	0.6493	48.591	27.2143	-57.4442
10	3.1137	2.5627	-0.2299	2.4548	0.4514	1.3989	-0.0538	0.7162	1.0403	-0.2202	-0.0507	0.7453	-1.2106	-0.9375	0.0854	0.6864	0.2516	-0.0362	0.7616	0.1329	0.5937	35.5731	32.448	-57.5248
11	1.0205	0.3626	-0.0012	3.6393	-0.4503	1.6185	-0.2551	0.8971	0.2367	-0.9428	-0.0277	0.0374	-0.3923	-0.3627	0.2646	0.5743	-0.0211	-0.1045	1.0183	0.2137	0.4762	37.8839	24.7752	-66.1758
12	5.1791	0.1822	-0.344	2.4606	-0.5082	1.6906	-0.1363	0.1882	-0.1026	-0.1438	-0.352	-0.516	-0.0035	0.1504	0.3779	0.1891	0.0048	0.0094	0.5929	0.2287	0.5671	47.586	13.4541	-48.4805
13	1.3744	-0.7797	-1.1616	2.3797	-0.5387	3.1582	0.2611	-0.0275	0.2514	0.3117	-0.2918	-0.3919	-1.2013	0.2064	-0.0126	0.8106	-0.2705	-0.2135	0.5969	0.3284	0.7147	49.0258	33.0681	-45.5828
14	1.5373	-0.4074	-0.4755	1.6283	-0.2218	2.933	-0.2483	0.2786	-0.1803	-0.1688	-0.1711	-0.4962	0.0444	0.34	0.3887	0.2595	0.0778	0.1094	0.7646	0.245	0.6528	49.9115	8.5718	-42.4136
15	3.6404	0.2736	-0.4176	1.3385	-0.2542	2.3657	-0.0922	0.7323	-0.3903	-0.2556	-0.1396	0.1061	0.3578	-0.0273	0.1386	0.1605	-0.019	-0.0403	0.6796	0.002	0.381	23.5513	-0.3455	-42.2346
16	2.9574	0.7252	-0.6905	2.4318	-1.2763	0.8825	-0.1616	0.9845	-0.3315	-0.5198	0.198	-0.1802	0.35	-0.2407	-0.0207	0.3273	-0.2033	-0.0445	0.8868	0.043	0.4135	22.7477	-2.0224	-48.4338
17	3.2363	-1.1087	-0.3079	3.9868	-1.7033	0.9352	-0.1257	0.8642	0.1888	-0.5931	0.1952	0.2715	-0.1989	-0.2731	0.0118	0.3922	0.0504	-0.0615	0.9538	0.2075	0.3746	19.3088	16.3719	-47.2816
18	1.6793	-0.6821	1.0004	1.1104	0.0524	0.8609	-0.0399	0.3056	0.6166	-0.246	-0.1558	0.1779	-0.2945	-0.0715	0.1501	0.1473	0.0832	-0.0272	0.7573	0.3317	0.6706	19.614	16.9819	-34.3766
19	4.2865	1.2641	3.0397	3.5954	-1.0932	7.7416	0.2065	-0.2415	-0.2832	0.2084	-0.3875	-0.3343	1.0078	0.5758	0.1643	0.8773	0.3031	-0.2089	0.7162	-0.1214	0.3764	9.7398	-5.3688	16.8884
20	1.4522	-0.3483	-0.5742	0.3971	-0.0264	0.3135	-0.1323	-0.6595	0.6347	0.2318	-0.0615	-0.1875	-0.4824	-0.1168	0.1433	1.1071	0.2469	-0.4844	0.5809	-0.255	0.7101	13.8694	5.794	17.5382
21	1.5502	0.6715	2.7409	4.5208	3.9171	6.613	-0.3987	0.5094	0.5528	-0.1256	0.2218	-0.5315	-0.6709	0.898	0.193	0.5638	0.1001	-0.3055	0.7132	-0.0613	0.6961	17.7229	5.0052	4.7213
22	3.3834	2.0155	2.0496	1.4169	0.6969	2.5055	-0.1672	0.0323	-0.1517	0.3988	0.2565	-0.7834	0.1261	1.0958	-0.1285	0.4951	0.1365	-0.2609	0.6335	-0.1101	0.5713	21.4481	-6.4135	5.3454
23	3.872	0.717	1.6166	0.2933	-0.0313	2.3284	-0.1032	-1.0404	0.05	0.712	0.0998	-0.2097	-0.031	-0.3251	-0.01	0.7928	0.2831	-0.1355	0.5909	-0.0104	0.3621	4.6762	-6.8354	12.8166
24	0.6449	1.0828	-0.1521	1.974	0.3608	2.4263	-0.0148	-0.1542	0.4557	0.1593	-0.199	0.4498	-0.4716	-0.7377	0.2106	1.1277	0.4205	-0.1083	0.9716	-0.404	0.6794	-7.6183	4.6703	15.3399
25	0.8252	0.8155	0.1824	1.0739	0.0595	1.8556	-0.3779	-0.4314	0.7129	0.6717	0.1653	-0.0258	-0.7814	-0.6134	0.2232	1.0002	0.3831	-0.2524	0.8189	-0.3332	0.7753	1.1145	8.6425	15.652
26	3.5782	0.0939	1.5784	1.8885	-0.7885	3.7281	0.024	0.102	-0.2473	0.008	-0.0586	0.3091	0.2585	0.0041	0.0018	0.081	0.047	-0.0135	0.2724	-0.0335	0.2687	-12.0531	-6.1384	-14.9897
27	3.4896	-0.916	1.5829	3.449	-0.2247	3.3854	0.0578	0.0719	-0.4479	0.2649	0.1717	0.3138	0.5629	-0.0205	-0.2135	0.2237	0.0513	-0.0087	0.2607	-0.0109	0.2802	-8.1412	-14.0026	-11.3481
28	4.6637	-0.818	0.4242	2.4731	-0.0777	2.6211	-0.2309	-0.0087	0.536	0.1321	0.0481	-0.2203	-0.168	0.1604	0.1744	0.1938	0.021	-0.0352	0.2445	0.0724	0.2516	-2.1619	6.5727	-14.9532
29	2.6541	-0.7764	-1.644	8.5904	-2.0286	6.536	-0.159	0.1995	-0.0168	-0.2824	-0.0814	-0.1761	-0.5608	-0.1907	0.1898	0.7932	0.3757	-0.0876	0.5929	-0.1765	0.4216	15.0392	-29.5558	-22.0047
30	1.1504	-0.0101	-1.6324	3.113	1.054	2.6763	0.073	0.0368	-0.4896	0.0447	0.126	-0.8253	0.3318	1.0136	-0.1595	0.5526	0.3071	-0.0035	0.7885	-0.0898	0.7216	26.3121	-26.791	-15.4653
31	1.9199	0.5553	-0.5763	2.367	0.7767	0.9197	-0.0549	0.3185	-0.3696	0.1868	0.0287	-0.2203	0.6488	-0.01	0.0337	0.8797	0.2455	0.0286	0.4368	-0.1657	0.3706	11.7009	-34.7731	-16.8656
32	1.7776	-0.8217	-1.3431	2.1768	-0.3936	1.5859	-0.4449	-0.2156	-0.3491	0.2758	0.0452	-0.1791	1.0463	0.2375	0.3838	1.5836	0.2451	-0.1368	0.5778	-0.1858	0.9004	16.7127	-49.6322	-17.7516
33	0.6039	1.2386	-0.2658	5.8925	2.7388	3.3323	-0.0937	0.1976	-0.6782	-0.144	0.2481	-1.1069	1.3044	1.227	-0.1348	1.1212	0.3848	0.1096	0.8813	-0.2576	0.9497	28.5697	-45.0351	-24.7717
34	1.0907	0.7185	0.5236	5.3317	-0.6818	1.8732	-0.1273	0.098	-0.3422	0.4087	-0.0162	0.3578	1.41	-0.2456	0.1706	1.3116	-0.0596	-0.0022	0.8926	-0.1775	0.5363	2.4695	-46.9496	-15.795
35	2.3733	-1.115	-2.0046	2.6318	0.6838	7.8944	0.0443	-0.3363	0.1854	0.5846	0.0688	-0.0085	-1.0212	-0.546	-0.1121	1.4462	0.2534	-0.0556	0.5951	0.1463	0.5401	10.2493	-33.9584	16.405
36	0.1082	0.1533	-0.0633	1.3093	-1.4585	1.7592	0.1171	-0.2269	-0.3324	0.2558	0.136	0.2362	0.2408	-0.1976	-0.2586	1.2134	0.1997	0.0342	0.4836	0.4009	0.9723	5.4654	-45.2409	13.8849
37	1.2647	0.7146	0.0975	2.9838	-3.1165	3.9083	-0.0716	-0.3268	-0.2525	0.4462	0.4847	1.2382	0.103	-0.5724	-0.456	1.0156	0.1977	0.2137	0.4997	0.3152	0.9952	-4	-34.8459	7.8005
38	1.379	0.3424	0.0011	1.5036	-1.1238	2.1808	0.0333	-0.3191	-0.3103	0.6641	0.1872	0.0539	-0.1149	0.0523	-0.053	1.2403	0.3053	0.0569	0.3498	0.1047	0.537	10.3593	-34.0329	12.8252
39	5.6997	0.5487	0.4989	6.2771	-0.0765	2.0029	0.0991	-0.0163	0.4665	0.444	-0.3521	-0.3968	-0.1785	0.5521	0.2416	0.829	0.1733	-0.207	0.4872	0.0412	0.588	22.4692	-30.8664	7.1348
40	0.1098	0.3926	-0.0848	6.2525	0.995	0.4131	-0.0271	-0.0022	-0.1839	0.2248	-0.0826	-0.4328	-0.0073	0.3544	0.1363	1.1553	0.3845	-0.2291	0.8311	0.3714	0.9496	26.301	-43.0528	10.8803
41	1.0958	0.9994	0.6763	4.1617	-0.4334	1.3786	-0.1158	-0.0242	-0.2901	-0.3514	0.0828	0.2921	0.231	0.006	0.0406	1.4732	0.3718	-0.0795	0.5226	0.1238	1.4014	15.735	-53.171	9.5491
42	2.2578	0.184	0.669	2.8389	-1.8669	2.35	0.0195	-0.1361	-0.6755	-0.4456	0.1103	0.3114	0.6011	-0.0627	-0.1229	1.4708	0.1091	-0.145	0.5629	0.3781	1.0108	10.3213	-54.8568	16.8061
43	3.887	-0.9137	1.4556	5.4791	-1.2362	0.6972	-0.1565	-0.0448	-0.347	0.4651	-0.2141	-0.4784	0.2971	1.2412	0.406	1.0202	0.2491	-0.2649	0.8731	0.1772	0.7501	30.6767	-37.9772	8.6723
44	1.6038	-1.5618	-1.6387	1.5195	1.5581	3.2955	-0.1022	-0.3572	0.4292	-0.032	0.1598	-0.2051	-0.3128	0.6225	-0.0354	0.0009	-0.0845	-0.0827	0.5174	0.0408	0.5114	52.8961	4.9194	-106.3423
45	2.62	0.3387	-0.8297	0.5688	0.5389	1.9338	0.046	0.2342	0.4494	-0.2183	0.2115	0.2057	-0.5177	-0.0376	-0.1783	-0.0936	-0.0002	0.0444	0.2369	0.0049	0.3461	46.5742	6.9466	-113.3743
46	1.1438	0.01	0.0308	0.754	-0.3041	0.5726	-0.0769	0.0615	-0.451	-0.0808	0.0562	-0.0709	0.1375	0.2423	0.017	0.0336	0.0073	0.0907	0.3628	0.0103	0.3189	54.9946	-10.6015	-110.4578
47	3.0576	-0.8624	-1.623	3.4146	-0.7646	6.5852	0.2508	0.4226	0.212	-0.517	-0.2951	-0.4015	-0.7821	0.6974	0.0133	0.5312	-0.2243	0.1943	0.6751	-0.1967	0.3283	66.4331	0.8759	-142.2447
48	1.2078	-1.1109	0.0076	1.9326	-0.135	0.1364	-0.0367	0.7795	-0.5635	-0.3715	-0.1291	-0.0691	0.2802	-0.0246	0.2621	0.59	-0.228	0.3366	0.6778	-0.33	0.4988	71.1189	-9.1034	-139.4223
49	2.655	-2.0474	-0.424	4.4772	4.3718	5.7089	-0.2294	-0.1221	-0.2204	0.0288	-0.1788	-0.4792	0.4038	0.2143	0.3323	0.3466	-0.1017	0.2135	0.5238	-0.161	0.6885	82.5548	-0.6222	-129.4676
50	1.4277	-0.1747	-0.1282	0.812	0.1177	1.533	-0.1439	0.678	-0.3328	-0.5756	0.0466	-0.5603	-0.0003	0.2069	0.1192	0.4273	-0.1769	0.22	0.7002	-0.072	0.378	69.5645	2.3398	-136.1153
51	0.499	-0.3704	-0.3005	0.8406	0.4449	2.7819	-0.0068	0.154	-0.0383	-0.2179	-0.0617	0.1014	-0.235	-0.3921	0.0959	0.3809	-0.1534	0.0515	0.6002	-0.189	0.1741	51.1013	1.9865	-134.1602
52	0.9417	1.1784	-0.0853	3.8078	0.7103	1.3054	-0.0174	0.5356	-0.1609	-0.4825	-0.0507	0.3387	0.1064	-0.1398	0.0394	0.8989	-0.0724	-0.0466	0.9627	-0.283	0.3498	54.5425	-2.6163	-140.6645
53	1.8634	-1.0715	0.3753	2.0459	0.054	1.7121	-0.0137	0.5548	-0.5734	-0.3678	0.0769	-0.1682	0.6154	-0.3073	-0.0667	0.7313	-0.2206	0.0899	0.8734	-0.4413	0.7224	59.121	-16.0301	-139.5952
54	2.4906	-0.3173	0.7715	1.2169	2.5731	6.3038	-0.1769	0.831	-0.7524	-1.097	0.0991	0.1223	0.6298	-0.3592	0.0633	0.814	-0.2033	0.036	1.3283	-0.5802	0.8542	62.8958	-15.2849	-147.5308
55	3.3243	0.9798	0.8491	2.0901	-0.1182	0.5419	-0.2652	0.7892	-0.2251	-0.3758	0.05	0.1073	0.2887	-0.6783	0.2066	0.6161	-0.1097	-0.1251	1.2532	-0.215	0.5227	45.3438	-2.1149	-140.0834
56	3.589	-3.0709	3.4109	4.8626	-1.7375	7.4381	-0.2505	-0.3352	-0.2314	-0.0918	0.3018	0.153	0.9202	-0.8253	-0.0248	0.4154	-0.0418	0.0466	0.2462	-0.0759	0.1698	71.7984	25.609	-103.1974
57	1.2868	0.7413	1.7214	3.682	0.8316	3.0935	-0.074	0.2161	-0.0266	0.2287	0.0561	-1.2294	-0.53	1.0307	-0.0154	0.3656	-0.1398	-0.0512	0.4046	0.0496	0.6261	84.2181	30.2977	-106.3383
58	2.2513	-0.3907	1.1252	3.6894	-0.6683	4.7396	-0.0675	0.1316	-0.277	-0.5331	-0.0836	-0.6584	0.6627	0.5303	0.1185	0.4018	-0.0028	0.0809	0.2331	0.0006	0.5349	82.2886	17.29	-113.2148
59	2.6009	-0.8351	0.2395	0.2806	-0.0664	1.1161	-0.1479	-0.2105	0.0926	-0.0814	0.2365	0.0334	-0.2396	-0.0685	-0.0933	0.4592	-0.0748	-0.0644	0.1424	0.0403	0.3579	69.1054	28.5871	-108.8267
60	3.7283	-0.9488	0.6106	8.2692	-0.6267	5.9052	-0.138	-0.0489	0.3474	-0.0363	0.7061	0.2232	-0.46	-0.3773	-0.5311	0.383	0.0614	-0.0408	0.3605	-0.0041	0.3263	66.1317	37.0847	-106.7376
61	1.6568	1.1027	-0.5489	0.8183	-0.2521	0.3276	0.187	-0.0615	0.845	0.0185	-0.0389	0.1149	-0.6547	-0.017	-0.1196	1.1544	0.044	-0.0982	0.3037	-0.0768	0.6657	67.3738	46.3328	-105.5999
62	3.3988	-1.9893	-1.2299	7.2804	1.2826	0.5176	-0.0929	-0.1038	0.3566	0.1097	-0.0838	-1.1575	-0.7531	0.9134	0.1356	0.9009	-0.3936	-0.2122	0.67	0.0791	0.8674	91.1461	41.9022	-106.6986
63	0.9334	-1.2558	-0.278	1.799	0.7277	1.6628	-0.028	-0.5093	0.5952	0.4726	0.0827	-0.4474	-0.9241	0.582	-0.0333	1.0612	-0.1924	-0.1376	0.5206	-0.1054	0.4779	79.13	41.7856	-97.8204
64	2.8662	1.6768	-1.315	4.7294	0.8234	1.2792	-0.0229	0.1208	0.6087	0.0135	0.2354	0.5164	-0.9602	-0.5655	-0.1925	0.6641	0.149	-0.0698	0.4703	-0.0316	0.4456	58.9575	42.7132	-108.8451
65	4.3647	0.9208	3.1945	5.1131	1.6837	2.5438	-0.0503	0.4487	-0.4837	-0.8453	0.2723	0.5118	1.2254	-0.4951	-0.2563	1.0985	-0.2684	-0.0423	0.5827	0.2527	0.6353	65.6906	31.1243	-141.4654
66	0.4983	-0.1962	0.1036	1.4781	-1.1127	1.6668	-0.1585	0.2928	0.2073	-0.5889	0.3798	0.5516	-0.0634	-0.3614	-0.2607	0.9952	-0.3074	-0.2663	0.3597	0.4061	0.7049	56.2482	34.5219	-135.4996
67	0.8443	-0.2901	0.2107	1.6214	-1.2297	1.6109	-0.2903	0.4576	0.3268	-0.4266	0.0691	-0.2572	-0.0273	0.4877	0.295	1.1149	-0.2897	0.1109	0.4986	0.1535	0.511	75.7999	39.955	-135.7908
68	4.2496	-0.7228	0.7989	2.7003	-1.1786	1.3055	-0.1136	-0.5622	-0.0176	0.2496	0.0208	0.3531	0.0229	-0.2235	-0.1154	-0.0057	-0.0051	0.0561	0.4326	0.0668	0.3213	13.3937	-8.4928	-84.6308
69	2.7321	-0.8683	1.5426	2.4193	-1.0601	2.6151	-0.0752	-0.3968	0.2541	0.4478	0.1851	-0.5805	-0.5802	-0.0406	-0.0312	0.2043	0.0378	-0.0168	0.4719	-0.0274	0.3308	22.7751	0.9205	-81.4993

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'J' and (resid 106 through 119 )
2	X-RAY DIFFRACTION	2	chain 'J' and (resid 120 through 162 )
3	X-RAY DIFFRACTION	3	chain 'J' and (resid 163 through 256 )
4	X-RAY DIFFRACTION	4	chain 'J' and (resid 257 through 279 )
5	X-RAY DIFFRACTION	5	chain 'K' and (resid 7 through 95 )
6	X-RAY DIFFRACTION	6	chain 'K' and (resid 96 through 162 )
7	X-RAY DIFFRACTION	7	chain 'K' and (resid 163 through 230 )
8	X-RAY DIFFRACTION	8	chain 'K' and (resid 231 through 281 )
9	X-RAY DIFFRACTION	9	chain 'L' and (resid 5 through 47 )
10	X-RAY DIFFRACTION	10	chain 'L' and (resid 48 through 65 )
11	X-RAY DIFFRACTION	11	chain 'L' and (resid 66 through 144 )
12	X-RAY DIFFRACTION	12	chain 'L' and (resid 145 through 211 )
13	X-RAY DIFFRACTION	13	chain 'L' and (resid 212 through 256 )
14	X-RAY DIFFRACTION	14	chain 'L' and (resid 257 through 280 )
15	X-RAY DIFFRACTION	15	chain 'M' and (resid 6 through 79 )
16	X-RAY DIFFRACTION	16	chain 'M' and (resid 80 through 140 )
17	X-RAY DIFFRACTION	17	chain 'M' and (resid 141 through 199 )
18	X-RAY DIFFRACTION	18	chain 'M' and (resid 200 through 280 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 3 through 22 )
20	X-RAY DIFFRACTION	20	chain 'A' and (resid 23 through 47 )
21	X-RAY DIFFRACTION	21	chain 'A' and (resid 48 through 65 )
22	X-RAY DIFFRACTION	22	chain 'A' and (resid 66 through 119 )
23	X-RAY DIFFRACTION	23	chain 'A' and (resid 120 through 183 )
24	X-RAY DIFFRACTION	24	chain 'A' and (resid 184 through 211 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 212 through 278 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 2 through 65 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 66 through 162 )
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 163 through 280 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 2 through 22 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 23 through 119 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 120 through 199 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 200 through 230 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 231 through 256 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 257 through 280 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 2 through 22 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 23 through 57 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 58 through 119 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 120 through 162 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 163 through 183 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 184 through 211 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 212 through 230 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 231 through 256 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 257 through 280 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 2 through 22 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 23 through 162 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 163 through 279 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 4 through 22 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 23 through 57 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 58 through 86 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 87 through 162 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 163 through 178 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 179 through 199 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 200 through 242 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 243 through 256 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 257 through 280 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 2 through 22 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 23 through 65 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 66 through 119 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 120 through 178 )
60	X-RAY DIFFRACTION	60	chain 'G' and (resid 179 through 199 )
61	X-RAY DIFFRACTION	61	chain 'G' and (resid 200 through 222 )
62	X-RAY DIFFRACTION	62	chain 'G' and (resid 223 through 242 )
63	X-RAY DIFFRACTION	63	chain 'G' and (resid 243 through 256 )
64	X-RAY DIFFRACTION	64	chain 'G' and (resid 257 through 280 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 2 through 22 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 23 through 140 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 141 through 280 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 4 through 36 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 37 through 105 )

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Yorodumi