PDB-4fm4: Wild Type Fe-type Nitrile Hydratase from Comamonas testosteroni Ni1

ID or keywords:

Entry

Database: PDB / ID: 4fm4

Title

Wild Type Fe-type Nitrile Hydratase from Comamonas testosteroni Ni1

Components

Nitrile hydratase alpha subunit
Nitrile hydratase beta subunit

Keywords

LYASE / iron type hydratase / Hydrolysis / sulfinic acid

Function / homology

Function and homology information

nitrile hydratase / indole-3-acetonitrile nitrile hydratase activity / transition metal ion binding
Similarity search - Function

Biological species

Comamonas testosteroni (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.384 Å

Authors

Kuhn, M.L. / Martinez, S. / Gumataotao, N. / Bornscheuer, U. / Liu, D. / Holz, R.C.

Citation

Journal: Biochem.Biophys.Res.Commun. / Year: 2012
Title: The Fe-type nitrile hydratase from Comamonas testosteroni Ni1 does not require an activator accessory protein for expression in Escherichia coli.
Authors: Kuhn, M.L. / Martinez, S. / Gumataotao, N. / Bornscheuer, U. / Liu, D. / Holz, R.C.

History

Deposition	Jun 15, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 22, 2012	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2023	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 / struct_site 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_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.pdbx_leaving_atom_flag / _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_label_asym_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4fm4.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4fm4.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	4fm4.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4fm4_validation.pdf.gz	550.7 KB	Display	wwPDB validaton report
Full document	4fm4_full_validation.pdf.gz	620.8 KB	Display
Data in XML	4fm4_validation.xml.gz	134.9 KB	Display
Data in CIF	4fm4_validation.cif.gz	192.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fm/4fm4 ftp://data.pdbj.org/pub/pdb/validation_reports/fm/4fm4	HTTPS FTP

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Related structure data

Related structure data	1ahjS S: Starting model for refinement
Similar structure data	4zge-1 4zge-7 4zge-8 4zgd-8 4zge-5 4zgj-8 4zgd-7 4zgj-7 4zge-6 4zgj-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

1ahjS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #22 - Oct 2001 Photosystem I similarity (1) #66 - Jun 2005 Carotenoid Oxygenase similarity (1)

Deposited unit

A: Nitrile hydratase alpha subunit

B: Nitrile hydratase beta subunit

C: Nitrile hydratase alpha subunit

D: Nitrile hydratase beta subunit

E: Nitrile hydratase alpha subunit

F: Nitrile hydratase beta subunit

G: Nitrile hydratase alpha subunit

H: Nitrile hydratase beta subunit

I: Nitrile hydratase alpha subunit

J: Nitrile hydratase beta subunit

K: Nitrile hydratase alpha subunit

L: Nitrile hydratase beta subunit

M: Nitrile hydratase alpha subunit

N: Nitrile hydratase beta subunit

O: Nitrile hydratase alpha subunit

P: Nitrile hydratase beta subunit

hetero molecules

368 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nitrile hydratase alpha subunit

B: Nitrile hydratase beta subunit

hetero molecules

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

2

C: Nitrile hydratase alpha subunit

D: Nitrile hydratase beta subunit

hetero molecules

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

3

E: Nitrile hydratase alpha subunit

F: Nitrile hydratase beta subunit

hetero molecules

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

4

G: Nitrile hydratase alpha subunit

H: Nitrile hydratase beta subunit

hetero molecules

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

5

I: Nitrile hydratase alpha subunit

J: Nitrile hydratase beta subunit

hetero molecules

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

6

K: Nitrile hydratase alpha subunit

L: Nitrile hydratase beta subunit

hetero molecules

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

7

M: Nitrile hydratase alpha subunit

N: Nitrile hydratase beta subunit

hetero molecules

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

8

O: Nitrile hydratase alpha subunit

P: Nitrile hydratase beta subunit

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.401, 111.401, 475.310
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	144
Space group name H-M	P3₁

#1: Protein	Nitrile hydratase alpha subunit Mass: 23313.674 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Comamonas testosteroni (bacteria) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: J9PBS0*PLUS, nitrile hydratase
#2: Protein	Nitrile hydratase beta subunit Mass: 22554.549 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Comamonas testosteroni (bacteria) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: J9PBS1*PLUS, nitrile hydratase
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: PO₄
#4: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Fe
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1686 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.64 Å³/Da / Density % sol: 73.49 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 1.08 M K2HPO4, 0.49 M NaH2PO4, 25 or 30%(v/v) glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.98 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 20, 2010
Radiation	Monochromator: Graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 2.384→36.156 Å / Num. obs: 262123 / % possible obs: 99.5 % / Redundancy: 4.9 % / R_merge(I) obs: 0.133 / Net I/σ(I): 11
Reflection shell	Resolution: 2.384→2.4108 Å / R_merge(I) obs: 0.602 / Mean I/σ(I) obs: 1 / % possible all: 99.2

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Processing

Software

Name	Version	Classification
HKL-3000		data collection
PHASES		phasing
PHENIX	(phenix.refine: 1.7.3_928)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1ahj

1ahj

Resolution: 2.384→36.156 Å / SU ML: 0.37 / σ(F): 1.96 / Phase error: 27.55 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2271	13140	5.02 %	Random
R_work	0.1882	-	-	-
obs	0.1902	261510	99.35 %	-

Solvent computation

Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 44.262 Å² / k_sol: 0.372 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	11.5339 Å²	-0 Å²	-0 Å²
2-	-	11.5339 Å²	0 Å²
3-	-	-	-20.2005 Å²

Refine analyze

Luzzati coordinate error obs: 0.29 Å

Refinement step

Cycle: LAST / Resolution: 2.384→36.156 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25584	0	48	1686	27318

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	26288
X-RAY DIFFRACTION	f_angle_d	1.375	35768
X-RAY DIFFRACTION	f_dihedral_angle_d	16.093	9496
X-RAY DIFFRACTION	f_chiral_restr	0.096	3944
X-RAY DIFFRACTION	f_plane_restr	0.006	4624

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 (%)
2.384-2.4108	0.3885	462	0.3318	8235	X-RAY DIFFRACTION	99
2.4108-2.4392	0.3503	465	0.3319	8152	X-RAY DIFFRACTION	99
2.4392-2.4689	0.332	432	0.3072	8297	X-RAY DIFFRACTION	99
2.4689-2.5002	0.3158	440	0.287	8191	X-RAY DIFFRACTION	99
2.5002-2.5331	0.3618	406	0.2956	8350	X-RAY DIFFRACTION	99
2.5331-2.5678	0.3266	403	0.2819	8165	X-RAY DIFFRACTION	99
2.5678-2.6044	0.334	474	0.2821	8344	X-RAY DIFFRACTION	99
2.6044-2.6433	0.3142	428	0.2684	8261	X-RAY DIFFRACTION	99
2.6433-2.6846	0.3237	383	0.2584	8264	X-RAY DIFFRACTION	99
2.6846-2.7286	0.2714	412	0.2419	8368	X-RAY DIFFRACTION	99
2.7286-2.7756	0.3003	416	0.2454	8254	X-RAY DIFFRACTION	99
2.7756-2.8261	0.2918	446	0.2464	8226	X-RAY DIFFRACTION	99
2.8261-2.8804	0.2895	464	0.2337	8293	X-RAY DIFFRACTION	99
2.8804-2.9392	0.2839	438	0.2172	8293	X-RAY DIFFRACTION	99
2.9392-3.0031	0.2637	435	0.2165	8342	X-RAY DIFFRACTION	100
3.0031-3.0729	0.271	432	0.216	8297	X-RAY DIFFRACTION	100
3.0729-3.1497	0.2689	428	0.2094	8193	X-RAY DIFFRACTION	99
3.1497-3.2348	0.2721	435	0.2032	8353	X-RAY DIFFRACTION	100
3.2348-3.3299	0.2331	437	0.1841	8318	X-RAY DIFFRACTION	100
3.3299-3.4373	0.2287	450	0.1779	8261	X-RAY DIFFRACTION	100
3.4373-3.5601	0.2232	442	0.1752	8348	X-RAY DIFFRACTION	100
3.5601-3.7025	0.2098	461	0.16	8340	X-RAY DIFFRACTION	100
3.7025-3.8708	0.187	454	0.1545	8235	X-RAY DIFFRACTION	100
3.8708-4.0746	0.1699	452	0.1416	8263	X-RAY DIFFRACTION	100
4.0746-4.3295	0.1783	457	0.1382	8335	X-RAY DIFFRACTION	100
4.3295-4.6632	0.1652	439	0.1257	8288	X-RAY DIFFRACTION	100
4.6632-5.1313	0.152	468	0.1275	8302	X-RAY DIFFRACTION	100
5.1313-5.871	0.1894	423	0.1547	8393	X-RAY DIFFRACTION	100
5.871-7.3865	0.2173	451	0.1803	8294	X-RAY DIFFRACTION	100
7.3865-36.1604	0.1734	407	0.1691	8115	X-RAY DIFFRACTION	97

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	0.0331	0.1538	0.0805	0.2796	0.2956	0.4112	0.0188	-0.0042	-0.3317	0.3611	0.1128	-0.3685	0.3948	0.6167	0.0121	0.3416	0.0692	-0.0088	0.6235	-0.0984	0.4083	52.0925	28.8663	77.3186
2	1.6299	0.0901	0.9417	0.6163	-0.2594	0.8582	-0.1271	-0.0612	0.0204	0.0158	0.0546	-0.0054	-0.0865	-0.0205	-0	0.2796	-0.0003	0.0055	0.3943	-0.0381	0.2702	37.5701	45.6861	96.6833
3	0.4992	0.4186	0.0112	0.4537	0.3475	0.4376	0.1317	-0.3009	-0.1407	0.0758	0.0403	0.0661	0.2777	0.2701	0.0006	0.3525	0.0346	0.0205	0.5118	-0.0165	0.323	30.7335	31.816	86.1474
4	0.055	0.041	-0.0732	0.0422	-0.0002	0.0963	-0.1629	0.072	0.0713	0.0582	0.1233	-0.3864	-0.1077	0.4212	0.0002	0.3567	0.0513	-0.0205	0.5578	-0.0649	0.3865	48.7202	31.991	76.2414
5	0.2676	-0.1089	-0.136	0.0565	0.0003	0.3179	0.1947	-0.1348	0.0739	0.0893	-0.0057	0.1709	-0.2051	0.4494	0.0027	0.2821	0.0074	0.0056	0.4279	-0.0047	0.386	37.1275	32.8218	71.2834
6	-0.0026	-0.0161	-0.0112	0.0249	0.0172	0.0117	-0.3492	0.4592	0.1182	-0.1293	0.318	-0.0543	-0.0871	0.1389	0.0001	0.5947	-0.0492	0.0674	0.7572	-0.1179	0.3956	47.1278	25.9166	61.1826
7	0.2811	0.1264	-0.1825	0.1055	0.0096	0.3062	0.0194	0.4523	0.0212	-0.5943	0.064	0.0067	-0.2127	0.2495	0.0053	0.4815	0.0236	-0.007	0.4356	-0.0337	0.3634	33.8335	37.2153	64.357
8	0.102	-0.0255	-0.0163	0.0614	0.0395	0.0479	-0.0732	0.0451	0.5973	-0.2723	0.2442	0.5355	-0.5408	-0.3367	0.0011	0.7683	-0.0027	-0.1203	0.3978	-0.0477	0.4708	24.056	62.8535	78.325
9	0.1932	0.0656	-0.0462	0.117	-0.173	0.1676	0.0826	-0.2055	-0.0981	-0.178	-0.0314	0.0903	0.1009	0.0209	0.0001	0.3119	-0.0152	-0.0346	0.3485	-0.0479	0.3534	23.4253	49.2705	75.5804
10	0.3846	-0.0993	0.2149	0.0363	-0.0589	0.1154	0.165	0.7132	0.1827	-0.1783	0.3527	-0.3421	-0.6227	0.491	0.0107	0.443	-0.1923	0.0552	0.5152	-0.0009	0.37	36.4456	50.8582	68.1834
11	0.0479	-0.096	0.1586	0.4048	-0.0637	0.2363	-0.0768	-0.0856	0.1893	0.0263	0.0131	0.0193	-0.3991	-0.0794	0	0.4015	-0.0094	-0.0216	0.3785	-0.0505	0.3814	22.628	52.3492	82.4545
12	0.4481	-0.3752	-0.1016	0.8502	-0.6729	1.1737	0.1831	-0.1174	-0.3186	0.0077	-0.1421	-0.1443	0.4207	0.2306	0.001	0.3849	0.065	0.0385	0.3398	0.0301	0.4038	-0.5816	10.3623	120.2782
13	0.2408	0.0307	0.3325	1.4537	-0.4648	0.778	0.0505	0.046	0.0169	0.0806	-0.0702	-0.0187	0.0265	-0.0064	0	0.3175	-0.0338	-0.0011	0.3981	0.017	0.2919	-4.416	23.9208	132.0722
14	0.2238	-0.4999	0.2826	0.7603	0.1493	0.7061	-0.006	-0.0432	-0.0523	0.0342	0.0549	0.0878	0.2158	-0.002	0.0001	0.3016	0.0062	0.0467	0.3409	0.0195	0.3522	-12.845	18.7549	113.0829
15	0.2939	0.0094	-0.2941	0.1215	0.0426	0.5301	0.0595	0.2461	0.1228	-0.0165	-0.1255	0.0153	0.1469	0.274	0.0003	0.4267	0.0081	-0.0378	0.3636	-0.0081	0.3621	-11.9431	16.2414	100.6019
16	0.0838	-0.0389	-0.0126	0.1333	-0.0404	0.0256	-0.0252	0.3605	0.7438	-0.0538	0.1006	0.0716	-0.3446	0.9578	-0.0063	0.3615	-0.2039	-0.013	0.6833	0.0763	0.4254	7.2391	44.2262	114.9741
17	0.6238	-0.129	0.248	0.9026	-0.4967	0.4735	-0.043	-0.0637	0.0063	0.0426	-0.0653	-0.1589	-0.0673	0.2686	-0	0.2719	-0.0425	-0.0178	0.3911	0.0131	0.3122	-2.199	37.1366	113.6138
18	0.2485	0.0841	-0.2262	0.2652	-0.2231	0.2672	-0.0471	-0.0788	-0.326	0.1772	0.1728	0.5723	0.2509	-0.7965	0.0009	0.4075	-0.0838	-0.0198	0.4999	0.0167	0.4668	-56.8955	41.196	32.1278
19	1.1416	0.4704	-0.4783	0.5558	-0.4959	1.1003	-0.0189	-0.0852	-0.0321	-0.0922	-0.062	-0.0044	0.0806	0.0535	0.0001	0.3448	0.0518	0.0174	0.3394	0.0134	0.2874	-36.4788	45.284	52.9581
20	0.6275	0.8704	0.2569	0.946	0.1162	0.6464	0.0151	-0.0131	0.0439	0.1112	0.0156	0.0792	0.2033	-0.1355	0.0001	0.3278	0.016	0.0124	0.3087	-0.0108	0.392	-46.5035	52.2464	32.4253
21	0.0679	-0.1169	-0.1606	0.2689	0.1091	0.4469	-0.0278	0.1364	0.2798	-0.41	-0.077	-0.046	0.3083	0.0693	-0.0065	0.3756	0.017	-0.0352	0.3447	0.0219	0.3463	-46.6897	50.7131	18.5913
22	0.135	0.0803	-0.0432	0.0613	-0.0388	0.0287	0.0273	0.1607	0.1612	-0.1033	-0.1164	-0.5824	0.4216	0.758	-0.0005	0.4687	0.1988	0.101	0.6649	0.0743	0.4034	-13.8076	47.8809	35.7875
23	0.7265	0.0027	0.0229	0.5253	-0.4686	0.4419	-0.1	-0.0384	-0.0906	0.0454	0.0258	-0.055	0.1967	0.1933	-0	0.3133	0.0583	0.0164	0.3435	0.0194	0.3145	-24.6485	52.6398	34.3808
24	0.39	0.0604	0.4183	0.8299	-0.0401	0.776	0.0596	-0.098	-0.0667	-0.3315	0.0816	0.3799	0.4058	-0.5348	0.0265	0.2726	-0.0335	0.0106	0.4449	0.0006	0.4018	-47.4896	30.9971	-7.8762
25	1.2057	0.6786	0.6797	0.555	0.0999	0.9853	-0.1153	-0.0127	0.0436	-0.0224	0.032	0.0239	-0.0431	-0.0656	0.0001	0.4098	0.0333	-0.0123	0.298	-0.0161	0.2884	-33.9693	41.9517	-22.8126
26	0.3352	-0.0502	-0.1279	0.0958	-0.2566	0.4541	0.2934	0.2074	-0.2086	0.2963	-0.1564	-0.036	0.2564	-0.2533	-0.0004	0.4116	0.0149	-0.0075	0.3682	-0.0524	0.348	-27.424	29.0204	-12.0415
27	0.0371	0.0389	-0.0709	0.0315	-0.0618	0.1186	-0.2616	0.1449	0.0851	0.1776	0.1312	0.561	0.5192	-0.4099	0	0.3252	-0.041	-0.0016	0.438	-0.0001	0.4325	-44.7732	29.0004	-2.1873
28	0.3132	0.2319	0.1499	0.1948	0.0243	0.2729	0.1745	0.0285	-0.0239	-0.247	-0.1675	-0.1363	-0.1866	-0.2641	-0.0001	0.2931	0.0103	0.0178	0.3186	-0.0142	0.4027	-33.812	31.0684	3.0256
29	0.1285	-0.1782	-0.215	0.1861	0.2531	0.4783	-0.2087	-0.3295	-0.0265	0.2577	0.0764	-0.1393	-0.1034	-0.2217	-0.0022	0.4108	-0.0063	0.0042	0.4027	0.0545	0.3312	-35.1162	30.6402	11.2885
30	0.2879	0.1602	-0.0378	0.1203	-0.0186	0.017	0.0673	-0.0972	0.2402	0.3237	-0.0182	-0.6659	-0.8636	0.1482	-0.0429	0.7723	0.076	-0.1017	0.2803	-0.0412	0.4259	-21.0414	60.545	-5.9151
31	0.2788	0.05	-0.1894	0.005	-0.0377	0.1364	0.0764	-0.0717	-0.2205	0.0497	-0.0667	-0.0775	0.0146	0.0054	0.0002	0.4444	-0.0028	-0.0194	0.2849	0.0106	0.3545	-19.985	47.1652	-2.8076
32	0.2037	0.1026	0.0563	0.0562	0.0158	0.0197	0.088	-0.5197	0.3429	-0.0281	-0.0742	0.1192	-0.007	-0.5233	0.001	0.4078	0.0894	-0.0078	0.449	-0.0552	0.409	-32.8101	49.0015	5.0007
33	0.2708	-0.0833	0.2692	0.5235	-0.1045	0.25	-0.1405	0.1678	0.06	-0.2146	-0.0358	0.1292	-0.1473	-0.1672	-0.0001	0.4067	0.0059	-0.0212	0.343	0.0262	0.3326	-19.4663	49.811	-9.8595
34	0.1231	-0.0698	0.0109	0.1282	-0.0801	0.4088	0.0906	0.0063	-0.3024	-0.2844	0.1403	0.3594	0.4649	-0.6439	0.0042	0.3781	-0.0686	-0.0117	0.5999	0.0923	0.4008	-52.063	28.903	110.9704
35	1.3366	-0.1138	0.5915	0.5986	0.6993	0.9361	-0.0672	0.0278	0.0152	-0.0276	0.0287	0.0201	-0.0803	-0.0284	0	0.2942	0.007	0.003	0.419	0.0401	0.2989	-37.5813	45.6842	91.6195
36	1.0073	0.0199	0.1971	0.2883	-0.4527	0.5993	-0.0027	0.0927	0.001	-0.0724	0.1075	-0.0088	0.0333	-0.2107	-0	0.2811	-0.0267	0.004	0.3991	0.025	0.3222	-38.4356	31.5998	113.2968
37	0.5959	-0.1027	0.2251	0.0896	0.0621	0.6161	-0.0231	-0.205	0.0299	0.4861	-0.0176	0.0351	-0.3495	-0.1395	-0.0006	0.5264	-0.003	-0.0321	0.3257	-0.0114	0.3806	-29.7462	48.0089	118.0433
38	0.7485	0.0236	0.7374	0.8162	-0.1951	0.7324	-0.1143	0.0363	0.096	0.0839	0.0004	0.0009	-0.2032	-0.1778	-0	0.3793	0.0303	-0.0117	0.3447	0.0361	0.361	-25.7837	51.0726	111.0007
39	0.4458	0.3676	-0.1982	0.9168	0.6827	1.1011	0.1851	0.0476	-0.3324	-0.0176	-0.1053	0.1464	0.4879	-0.2599	0.0002	0.3295	-0.0497	0.0428	0.2992	-0.0284	0.3509	0.5824	10.3604	68.0371
40	0.0909	-0.136	-0.0007	1.497	0.4072	0.8106	0.0165	-0.041	0.0287	-0.0978	-0.083	0.0547	0.0757	-0.0369	0	0.3085	0.023	-0.0082	0.383	-0.0124	0.2785	4.4134	23.9028	56.2294
41	0.2776	0.1943	0.189	0.2917	-0.2038	0.3832	-0.2926	0.122	-0.06	-0.0688	0.5023	-0.2213	0.2864	0.1993	0.0002	0.3812	-0.0014	0.0403	0.4534	-0.0516	0.3366	16.8231	22.921	67.1656
42	0.0256	-0.0058	0.006	0.0373	-0.0797	0.1305	-0.0914	-0.0476	-0.4558	-0.1333	-0.0017	0.3919	0.6096	0.257	-0.0011	0.4114	0.0051	0.0119	0.3066	-0.0299	0.4132	8.1752	7.8985	77.0053
43	0.1253	0.0688	0.0284	0.0158	-0.0055	0.2813	-0.0709	0.5968	-0.3918	0.1038	-0.0533	-0.1297	0.296	-0.2192	-0.0035	0.3391	0.027	0.069	0.3744	0.0109	0.4355	11.5326	20.4936	81.9259
44	0.0473	0.0239	-0.0102	0.1408	0.0714	0.0483	-0.0366	0.1681	0.1964	-0.1285	0.073	0.0449	-0.0898	0.2307	0.0001	0.3653	-0.0317	-0.0308	0.1954	0.0155	0.3665	12.5173	14.8297	82.793
45	0.0113	-0.0017	-0.0078	0.0136	-0.011	0.0201	0.166	-0.112	-0.0839	0.2042	-0.2118	-0.0277	0.2352	0.0079	-0.0005	0.5954	0.0092	-0.0219	0.5566	0.0873	0.4836	13.1093	7.1853	92.9521
46	0.2876	0.1895	-0.0815	0.1167	-0.0808	0.3358	0.1244	-0.484	0.187	0.1129	-0.141	-0.1135	0.0895	-0.3464	0.0035	0.3604	0.0636	-0.0237	0.4192	-0.0004	0.3528	9.9424	24.2216	88.6329
47	0.1027	0.2195	-0.022	0.5536	-0.0397	0.0119	0.1318	0.001	0.6812	-0.0642	0.1239	-0.0501	-0.2285	-0.9446	-0.0457	0.2676	0.1965	-0.0536	0.7548	-0.0911	0.4445	-7.1349	44.2553	72.9197
48	0.103	0.0172	-0.0914	0.2492	-0.0063	0.0824	-0.1115	-0.0597	0.0894	0.2784	0.0259	-0.1768	-0.14	-0.0504	0.0001	0.3329	0.0628	-0.026	0.421	-0.0186	0.3394	4.8631	38.4328	76.4138
49	0.0067	0.0396	0.0277	0.4449	0.2973	0.205	0.1919	-0.0963	0.1631	0.5185	-0.1928	0.2661	0.6948	-0.1078	0.0101	0.3469	-0.0193	0.039	0.4771	-0.0121	0.4048	-3.1749	28.2467	84.2186
50	0.4838	0.0057	0.2772	0.2332	0.1796	0.2831	-0.0929	0.0769	-0.0358	-0.1988	-0.0933	0.16	-0.079	-0.1898	-0.0001	0.3385	0.0303	-0.0331	0.3893	0.0086	0.3287	2.8185	40.1928	69.362
51	0.1384	-0.1067	0.1387	0.0302	-0.0035	0.2486	0.1641	-0.1571	-0.4318	0.0957	-0.0552	0.1192	0.7306	-0.1023	0.0024	0.5847	0.0385	-0.0785	0.3306	-0.0367	0.3909	-4.655	1.4948	-1.9196
52	0.7766	-0.5081	0.0781	1.1956	-0.9855	0.8083	-0.0346	0.0492	0.0057	0.1517	-0.0397	-0.0023	-0.0225	0.0907	0	0.3726	0.0524	-0.0309	0.3276	-0.0232	0.2838	2.6524	22.4612	17.4685
53	0.4295	-0.352	0.3458	0.854	0.2565	0.6287	0.065	-0.0878	0.0552	0.147	0.0837	0.0235	0.2138	0.0908	0	0.39	0.0481	-0.0193	0.2662	-0.0084	0.3102	-9.0373	16.0394	-2.3879
54	0.3344	-0.2628	-0.1678	0.3354	0.345	0.588	-0.0212	0.3867	0.0786	-0.4096	-0.0618	0.0807	0.1489	0.2923	0.0005	0.4999	-0.0094	-0.0441	0.4529	-0.0414	0.3287	-7.7768	14.7362	-16.1168
55	0.0712	0.0172	0.0208	0.0428	-0.0319	0.0535	0.1309	0.3429	0.959	0.0816	0.0078	-0.0307	-0.5572	0.2103	0.0009	0.5182	-0.1341	-0.055	0.5575	0.0855	0.4575	10.7653	42.8052	-0.9133
56	0.6685	0.1492	0.3894	0.6641	-0.3789	0.5475	-0.0629	0.1024	0.0756	0.0399	-0.0101	-0.0901	-0.1123	0.2345	0	0.3398	0.0143	-0.0375	0.3958	0.0024	0.3569	1.4174	35.3553	-1.9194
57	0.4941	-0.5426	0.3802	0.5466	-0.3363	1.0686	0.0778	0.3674	0.1575	0.1786	0.0539	0.1177	-0.4734	-0.4271	0.0013	0.4706	0.0831	0.0219	0.3068	0.0067	0.3284	9.5268	-1.4761	23.5905
58	0.6146	-0.3768	0.7221	1.238	-0.447	0.7059	0.0445	0.0398	-0.0142	0.0093	-0.0498	0.0466	-0.0387	0.0044	0.0001	0.3806	0.0495	0.04	0.3465	0.0071	0.2852	20.0279	-11.5827	12.4343
59	0.5682	-0.447	-0.4554	0.6007	-0.1267	0.6476	0.0565	0.1153	-0.0372	-0.1193	0.0445	-0.0381	-0.1752	-0.1101	0	0.3557	0.0572	0.0128	0.2972	0.0104	0.3347	9.3686	-15.8441	32.2475
60	0.0607	-0.0514	-0.2057	0.2198	0.0735	0.4913	0.0288	-0.2344	-0.173	0.3292	-0.02	-0.0371	-0.3185	-0.0112	-0.0001	0.4652	0.016	0.0275	0.4807	0.0123	0.4302	9.8361	-13.9528	45.7056
61	0.0544	-0.0257	0.059	0.2254	0.0595	0.1114	0.3816	-0.1105	-0.2117	0.4264	-0.135	-0.6485	0.0339	0.6138	0.0026	0.3804	-0.0931	-0.0142	0.6022	0.1193	0.4412	42.3366	-12.3143	30.3129
62	0.5659	0.053	0.0347	0.7099	-0.5454	0.4741	0.0193	-0.0137	0.0307	-0.0064	-0.1214	-0.0756	-0.2014	0.2701	0	0.3305	-0.0062	0.0109	0.3134	0.0434	0.2947	31.3376	-16.4498	31.7787

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 2:41)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 42:207)
3	X-RAY DIFFRACTION	3	chain 'B' and (resseq 1:27)
4	X-RAY DIFFRACTION	4	chain 'B' and (resseq 28:43)
5	X-RAY DIFFRACTION	5	chain 'B' and (resseq 44:82)
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 83:94)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 95:114)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 115:127)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 128:152)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 153:169)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 170:206)
12	X-RAY DIFFRACTION	12	chain 'C' and (resseq 2:73)
13	X-RAY DIFFRACTION	13	chain 'C' and (resseq 74:207)
14	X-RAY DIFFRACTION	14	chain 'D' and (resseq 1:67)
15	X-RAY DIFFRACTION	15	chain 'D' and (resseq 68:113)
16	X-RAY DIFFRACTION	16	chain 'D' and (resseq 114:127)
17	X-RAY DIFFRACTION	17	chain 'D' and (resseq 128:206)
18	X-RAY DIFFRACTION	18	chain 'E' and (resseq 2:41)
19	X-RAY DIFFRACTION	19	chain 'E' and (resseq 42:207)
20	X-RAY DIFFRACTION	20	chain 'F' and (resseq 1:82)
21	X-RAY DIFFRACTION	21	chain 'F' and (resseq 83:113)
22	X-RAY DIFFRACTION	22	chain 'F' and (resseq 114:127)
23	X-RAY DIFFRACTION	23	chain 'F' and (resseq 128:206)
24	X-RAY DIFFRACTION	24	chain 'G' and (resseq 2:54)
25	X-RAY DIFFRACTION	25	chain 'G' and (resseq 55:207)
26	X-RAY DIFFRACTION	26	chain 'H' and (resseq 1:27)
27	X-RAY DIFFRACTION	27	chain 'H' and (resseq 28:42)
28	X-RAY DIFFRACTION	28	chain 'H' and (resseq 43:82)
29	X-RAY DIFFRACTION	29	chain 'H' and (resseq 83:113)
30	X-RAY DIFFRACTION	30	chain 'H' and (resseq 114:127)
31	X-RAY DIFFRACTION	31	chain 'H' and (resseq 128:152)
32	X-RAY DIFFRACTION	32	chain 'H' and (resseq 153:169)
33	X-RAY DIFFRACTION	33	chain 'H' and (resseq 170:206)
34	X-RAY DIFFRACTION	34	chain 'I' and (resseq 2:41)
35	X-RAY DIFFRACTION	35	chain 'I' and (resseq 42:207)
36	X-RAY DIFFRACTION	36	chain 'J' and (resseq 1:94)
37	X-RAY DIFFRACTION	37	chain 'J' and (resseq 95:127)
38	X-RAY DIFFRACTION	38	chain 'J' and (resseq 128:206)
39	X-RAY DIFFRACTION	39	chain 'K' and (resseq 2:73)
40	X-RAY DIFFRACTION	40	chain 'K' and (resseq 74:207)
41	X-RAY DIFFRACTION	41	chain 'L' and (resseq 1:27)
42	X-RAY DIFFRACTION	42	chain 'L' and (resseq 28:42)
43	X-RAY DIFFRACTION	43	chain 'L' and (resseq 43:67)
44	X-RAY DIFFRACTION	44	chain 'L' and (resseq 68:82)
45	X-RAY DIFFRACTION	45	chain 'L' and (resseq 83:94)
46	X-RAY DIFFRACTION	46	chain 'L' and (resseq 95:114)
47	X-RAY DIFFRACTION	47	chain 'L' and (resseq 115:127)
48	X-RAY DIFFRACTION	48	chain 'L' and (resseq 128:152)
49	X-RAY DIFFRACTION	49	chain 'L' and (resseq 153:169)
50	X-RAY DIFFRACTION	50	chain 'L' and (resseq 170:206)
51	X-RAY DIFFRACTION	51	chain 'M' and (resseq 2:41)
52	X-RAY DIFFRACTION	52	chain 'M' and (resseq 42:207)
53	X-RAY DIFFRACTION	53	chain 'N' and (resseq 1:82)
54	X-RAY DIFFRACTION	54	chain 'N' and (resseq 83:114)
55	X-RAY DIFFRACTION	55	chain 'N' and (resseq 115:127)
56	X-RAY DIFFRACTION	56	chain 'N' and (resseq 128:206)
57	X-RAY DIFFRACTION	57	chain 'O' and (resseq 2:73)
58	X-RAY DIFFRACTION	58	chain 'O' and (resseq 74:207)
59	X-RAY DIFFRACTION	59	chain 'P' and (resseq 1:82)
60	X-RAY DIFFRACTION	60	chain 'P' and (resseq 83:115)
61	X-RAY DIFFRACTION	61	chain 'P' and (resseq 116:127)
62	X-RAY DIFFRACTION	62	chain 'P' and (resseq 128:206)

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