PDB-6cyp: Crystal structure analysis of the H75I mutant of Superoxide Dismu...

ID or keywords:

Entry

Database: PDB / ID: 6cyp

Title

Crystal structure analysis of the H75I mutant of Superoxide Dismutase from Trichoderma reesei

Components

Superoxide dismutase

Keywords

OXIDOREDUCTASE /

enzymatic activity

Function / homology

Function and homology information

superoxide dismutase /

superoxide dismutase activity /

metal ion binding
Similarity search - Function

Biological species

Hypocrea jecorina (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Mendoza Rengifo, E. / Ferreira Jr., J.R.S. / Garratt, R.C.

Funding support

Brazil, 1items

Citation

Journal: To Be Published
Title: Crystal Structure of Mn Superoxide Dismutase double mutant (G74Q+Q149G) from Trichoderma reesei
Authors: Mendoza Rengifo, E. / Garratt, R.C. / Ferreira Jr., J.R.S.

History

Deposition	Apr 6, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 10, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 1, 2020	Group: Author supporting evidence / Structure summary / Category: entity / pdbx_audit_support Item: _entity.formula_weight / _pdbx_audit_support.funding_organization
Revision 1.2	Mar 13, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim 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_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6cyp.cif.gz	721.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6cyp.ent.gz	613.4 KB	Display	PDB format
PDBx/mmJSON format	6cyp.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/cy/6cyp ftp://data.pdbj.org/pub/pdb/validation_reports/cy/6cyp	HTTPS FTP

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Related structure data

Related structure data	6cylC 5tir C: citing same article (ref.)
Similar structure data	6dqy-3 6dqy-2 5tir-d 6dqy-4 6dqy-1 6cyx-1 3dc6-1 6cyx-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#94 - Oct 2007 Superoxide Dismutase similarity (10)

Deposited unit

A: Superoxide dismutase

B: Superoxide dismutase

C: Superoxide dismutase

D: Superoxide dismutase

E: Superoxide dismutase

F: Superoxide dismutase

hetero molecules

139 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Superoxide dismutase

D: Superoxide dismutase

E: Superoxide dismutase

F: Superoxide dismutase

hetero molecules

defined by author&software
92.6 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Superoxide dismutase

C: Superoxide dismutase

hetero molecules

B: Superoxide dismutase

C: Superoxide dismutase

hetero molecules

defined by author&software
92.6 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	73.430, 75.130, 241.780
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
5	1	chain E
6	1	chain F

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: LEU / End label comp-ID: LEU / Auth seq-ID: 2 - 212 / Label seq-ID: 1 - 211

Dom-ID	Selection details	Auth asym-ID	Label asym-ID
1	chain A	A	A
2	chain B	B	B
3	chain C	C	C
4	chain D	D	D
5	chain E	E	E
6	chain F	F	F

#1: Protein	Superoxide dismutase / Mass: 23104.104 Da / Num. of mol.: 6 / Fragment: H75I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Hypocrea jecorina (strain QM6a) (fungus) Strain: QM6a / Gene: TRIREDRAFT_66345 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: G0RQS7, superoxide dismutase
#2: Chemical	ChemComp-FE / FE (III) ION / Iron Mass: 55.845 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1157 / 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: 2.41 Å³/Da / Density % sol: 48.87 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 25% polyethylene glycol (PEG) 3350, 0.1 mM Bis-Tris, pH 6.0 PH range: 5.5-7.4

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.9786 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 5, 2015

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9786 Å / Relative weight: 1

Reflection

Resolution: 2→63.81 Å / Num. obs: 91261 / % possible obs: 99.9 % / Redundancy: 6.8 % / B_iso Wilson estimate: 22.46 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.076 / R_pim(I) all: 0.031 / R_rim(I) all: 0.082 / R_sym value: 0.076 / Net I/σ(I): 17

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	R_sym value	% possible all
2-2.11	6.4	0.258	13110	0.963	0.013	0.035	0.032	99.5
6.32-63.81	6.6	0.032	3141	0.999	0.021	0.058	0.054	99.2

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Processing

Software

Name	Version	Classification
SCALA	3.3.22	data scaling
PHENIX	1.11.1_2575	refinement
PDB_EXTRACT	3.24	data extraction
iMOSFLM		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2→47.095 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 17.05

	R_factor	Num. reflection	% reflection
R_free	0.1892	4644	5.09 %
R_work	0.1587	-	-
obs	0.1602	91166	99.79 %

Solvent computation

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

Displacement parameters

B_iso max: 97.97 Å² / B_iso mean: 30.5394 Å² / B_iso min: 11.09 Å²

Refinement step

Cycle: final / Resolution: 2→47.095 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9792	0	6	1157	10955
B_iso mean	-	-	27.84	35.42	-
Num. residues	-	-	-	-	1266

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	10056
X-RAY DIFFRACTION	f_angle_d	0.584	13686
X-RAY DIFFRACTION	f_chiral_restr	0.041	1488
X-RAY DIFFRACTION	f_plane_restr	0.004	1746
X-RAY DIFFRACTION	f_dihedral_angle_d	11.964	5868

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	7597	X-RAY DIFFRACTION	3.839	TORSIONAL
1	2	B	7597	X-RAY DIFFRACTION	3.839	TORSIONAL
1	3	C	7597	X-RAY DIFFRACTION	3.839	TORSIONAL
1	4	D	7597	X-RAY DIFFRACTION	3.839	TORSIONAL
1	5	E	7597	X-RAY DIFFRACTION	3.839	TORSIONAL
1	6	F	7597	X-RAY DIFFRACTION	3.839	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2-2.0227	0.2448	159	0.1988	2848	3007	99
2.0227-2.0465	0.2255	158	0.1935	2826	2984	99
2.0465-2.0715	0.2075	160	0.1919	2790	2950	99
2.0715-2.0977	0.2146	178	0.1811	2879	3057	100
2.0977-2.1253	0.2202	149	0.1778	2782	2931	100
2.1253-2.1544	0.1912	147	0.1771	2893	3040	100
2.1544-2.1852	0.2029	154	0.1772	2814	2968	100
2.1852-2.2178	0.2185	132	0.1649	2910	3042	100
2.2178-2.2525	0.2038	131	0.1571	2831	2962	100
2.2525-2.2894	0.2208	162	0.1667	2886	3048	100
2.2894-2.3289	0.2083	168	0.1637	2817	2985	100
2.3289-2.3712	0.1959	165	0.1609	2854	3019	100
2.3712-2.4168	0.2183	171	0.1611	2835	3006	100
2.4168-2.4662	0.1885	147	0.1567	2857	3004	100
2.4662-2.5198	0.1865	149	0.1512	2894	3043	100
2.5198-2.5784	0.2124	156	0.1548	2852	3008	100
2.5784-2.6429	0.1953	166	0.1631	2860	3026	100
2.6429-2.7143	0.2016	129	0.1662	2909	3038	100
2.7143-2.7942	0.1952	168	0.1704	2871	3039	100
2.7942-2.8844	0.1852	145	0.1673	2887	3032	100
2.8844-2.9874	0.1922	147	0.1663	2892	3039	100
2.9874-3.107	0.2065	157	0.1661	2893	3050	100
3.107-3.2484	0.1965	134	0.1753	2912	3046	100
3.2484-3.4196	0.2029	148	0.1642	2917	3065	100
3.4196-3.6338	0.1857	140	0.1619	2929	3069	100
3.6338-3.9142	0.1941	160	0.1435	2908	3068	100
3.9142-4.3079	0.153	159	0.1271	2944	3103	100
4.3079-4.9307	0.1464	170	0.1237	2946	3116	100
4.9307-6.2099	0.1669	156	0.1469	3005	3161	100
6.2099-47.1082	0.1665	179	0.1655	3081	3260	99

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	0.7516	-0.4588	0.1859	1.5408	1.0512	1.1229	-0.1858	0.0431	0.0101	-0.2009	0.0504	0.2037	0.116	-0.2047	0.1088	0.4008	-0.1512	0.0334	0.2326	-0.0588	0.3368	-8.4086	28.346	268.7444
2	1.1188	0.4444	0.3644	3.0857	1.1863	1.2043	-0.1528	-0.0823	-0.0564	-0.0743	0.0063	0.3413	0.2382	-0.2226	0.1452	0.2404	-0.063	0.0741	0.1846	-0.0217	0.2016	-5.1782	35.0608	279.7084
3	0.9593	-0.0256	0.0474	1.0095	0.5131	1.3275	-0.1643	0.1306	-0.0353	-0.2961	0.0864	0.1265	0.1546	-0.1012	0.0614	0.3135	-0.0752	0.0433	0.1547	-0.011	0.1636	0.5585	36.3097	270.7822
4	6.4067	-0.8385	0.8594	1.9754	-0.5387	3.9677	0.0228	0.5354	0.3049	-0.3616	-0.0158	-0.1649	-0.1292	0.2229	0.0044	0.652	-0.0744	0.1897	0.3694	0.0126	0.2643	12.7498	32.7676	249.6882
5	0.9628	0.4923	0.1665	1.2802	-0.6103	1.796	-0.1283	0.3953	-0.2407	-0.305	-0.0128	-0.1315	0.3768	0.3371	0.0724	0.5446	0.0154	0.19	0.2675	-0.0303	0.3034	14.8041	24.4903	259.5556
6	2.2348	-0.6228	0.658	2.1056	-1.0306	3.2471	-0.1274	0.1274	0.2133	-0.0354	-0.0253	-0.1849	-0.2924	0.1317	0.1397	0.3382	-0.0142	0.1083	0.1462	-0.0126	0.2198	12.2001	34.2536	265.6891
7	0.8279	-0.4228	0.5526	0.6591	0.0482	0.6311	-0.1174	0.0869	-0.027	-0.1021	-0.0513	-0.0728	0.3102	0.0332	0.1221	0.4069	-0.0418	0.1113	0.1516	-0.0256	0.1982	6.0881	27.1766	270.5388
8	1.1245	-1.6887	0.3422	2.6031	-0.7473	0.8918	0.0217	0.1344	-0.2111	-0.1969	-0.0016	-0.0161	0.1089	-0.0041	-0.131	0.5877	-0.1085	0.1488	0.1442	-0.0925	0.2686	6.2241	19.3172	262.58
9	2.2948	1.9297	-0.2815	5.5884	0.1763	2.2877	-0.1309	0.4361	0.2467	-0.4427	-0.0549	0.1169	0.1896	-0.1848	0.1486	0.4207	-0.1067	0.0068	0.2731	0.0321	0.2087	1.5469	35.5343	254.729
10	7.5296	0.7566	-3.9479	0.0799	-0.3039	5.3881	0.1193	0.1552	0.7005	-0.0417	-0.0816	0.0064	-0.4019	-0.1866	-0.0478	0.3705	-0.0301	-0.0645	0.1995	0.0198	0.383	-3.5706	43.4054	265.029
11	0.9269	0.1592	0.3695	0.8177	-0.044	1.2717	0.0539	-0.1049	-0.163	0.2988	0.0909	-0.1428	0.3074	0.1291	-0.1541	0.2829	0.0454	-0.1013	0.1763	0.0035	0.1932	-7.6802	61.4436	267.8824
12	1.0018	0.7617	1.2762	1.8984	1.7776	4.1244	0.061	-0.0819	-0.0574	0.2108	-0.0062	0.1126	0.2825	-0.1352	-0.0931	0.1862	0.0117	-0.03	0.1312	0.0155	0.1624	-17.588	59.0715	259.3322
13	0.9655	-0.0977	-0.1199	0.968	-0.2214	1.0259	-0.0287	-0.0769	-0.0871	0.1	0.14	-0.1744	0.1125	0.3099	-0.0776	0.1311	0.0455	-0.0575	0.1621	-0.0425	0.1693	-8.3191	62.9734	255.8465
14	2.0157	-0.1986	0.362	1.2011	-0.3921	0.373	0.0483	0.0439	-0.0739	-0.0364	0.0081	-0.3852	-0.0262	0.2915	0.1213	0.1214	-0.1508	0.0645	0.7555	-0.2069	0.5032	12.9038	74.9555	253.1258
15	2.0378	-0.3145	0.4394	1.2559	0.5295	0.3907	0.0128	0.0503	0.2739	0.0964	0.1369	-0.366	-0.2084	0.5245	-0.0452	0.1889	-0.1202	0.0025	0.4105	-0.0691	0.2826	2.2524	81.7805	256.5643
16	3.3852	-0.8594	0.3275	3.5939	-0.8399	1.2262	0.1212	0.4695	-0.2114	-0.3221	0.0916	-0.2735	-0.0206	0.3626	-0.1569	0.1257	-0.0343	0.0061	0.2999	-0.0864	0.1815	-2.832	73.1943	250.3615
17	0.9802	0.0071	0.1245	1.4333	0.0572	0.9702	0.0625	0.1306	-0.0528	0.0509	-0.0472	-0.0484	-0.0159	0.1792	-0.0282	0.1208	-0.004	-0.0175	0.1742	-0.0222	0.1631	-8.8389	73.0238	259.0787
18	4.243	-2.6579	-0.1876	4.4136	-0.5862	0.2049	0.0098	-0.0866	0.199	0.2729	0.0767	-0.4039	-0.1916	0.2814	-0.0156	0.1863	-0.0596	-0.0582	0.2636	-0.0828	0.2072	-1.8736	78.6385	265.826
19	1.1337	-0.1728	-0.4027	0.3678	0.4879	0.9783	0.0361	0.0478	-0.0296	0.0052	0.0144	-0.2053	0.1072	0.2783	-0.0662	0.0796	0.1498	-0.0994	0.5489	-0.1601	0.3793	7.5937	64.652	257.8306
20	3.2038	2.5006	-1.8382	2.608	-2.5467	2.9406	-0.0663	0.1393	-0.5358	-0.2585	0.0512	-0.355	0.4781	0.3031	0.0465	0.3268	0.134	-0.0431	0.2888	-0.0606	0.3105	-1.9529	55.2488	253.9926
21	0.7612	0.0113	0.8291	-0.0055	0.0061	2.1681	0.126	0.0384	-0.0912	-0.105	0.0713	0.1105	0.562	0.0238	-0.1772	0.2825	-0.0065	-0.0852	0.1415	-0.0243	0.196	-21.9413	57.2432	223.3373
22	1.1281	-0.1826	0.5931	0.4757	0.0188	1.478	0.0483	-0.014	-0.058	-0.0629	0.028	0.135	0.2164	-0.1321	-0.0403	0.1622	-0.0107	-0.088	0.1203	-0.0035	0.1934	-27.0376	61.1744	230.064
23	2.7736	0.2932	0.1083	1.0086	0.0916	1.0099	0.0585	-0.1586	0.2896	-0.0924	-0.1175	0.3987	-0.1932	-0.4582	0.0116	0.1489	0.0553	-0.0489	0.2969	-0.0406	0.2963	-38.6627	75.0884	230.4125
24	6.9694	0.4686	-2.1553	3.5482	0.2208	1.8903	0.2402	-0.9947	0.0945	0.3614	-0.1274	0.3278	-0.0679	-0.1851	-0.0653	0.2083	0.0013	-0.0391	0.3186	-0.0088	0.2242	-34.5138	72.3169	236.6507
25	1.2165	0.3339	-0.2006	0.9791	0.0518	0.7674	0.0368	-0.0709	0.1804	-0.0796	0.0432	0.1907	-0.062	-0.1579	-0.0631	0.1339	0.0053	-0.058	0.1469	-0	0.1904	-28.6121	71.951	223.3411
26	2.34	-0.9948	0.4544	1.0403	0.4302	1.5348	0.0777	-0.2125	-0.3427	0.0953	0.009	0.3741	0.3795	-0.4018	-0.0082	0.2324	-0.1179	-0.064	0.2868	0.0334	0.3122	-38.3803	58.4569	230.6378
27	1.4029	0.4107	0.4213	1.7028	0.3949	1.3308	-0.1154	-0.3283	0.5486	0.0247	0.0812	0.0354	-0.1081	0.1344	0.0749	0.1675	0.0045	-0.0054	0.2294	-0.095	0.2563	16.3891	63.2577	287.8332
28	0.4802	0.2181	-0.0233	1.4679	0.2794	1.5131	-0.128	-0.4671	0.1355	0.1789	0.0156	0.0378	0.0498	0.0414	0.0996	0.1411	0.0677	0.0095	0.2991	-0.0699	0.1674	15.0187	55.2604	292.2122
29	1.731	-1.0416	0.2126	1.6436	0.9271	2.5073	-0.093	-0.2417	-0.1012	0.2109	0.141	0.0133	0.262	0.0467	-0.0644	0.4645	0.3115	0.038	0.9006	0.1527	0.2781	22.8833	44.279	312.7103
30	0.7117	0.4662	0.4402	0.418	-0.6735	8.4549	-0.0573	-0.4805	-0.1735	0.3398	0.0996	-0.3296	0.1863	0.354	-0.0337	0.3552	0.223	-0.0183	0.6373	0.0544	0.2973	31.0052	44.9946	302.5215
31	2.0374	-0.5731	-1.2344	1.5162	0.3431	4.0589	-0.3009	-0.3301	-0.4054	0.1982	0.2142	0.0645	0.3232	-0.1502	0.0696	0.2054	0.112	0.0634	0.3497	0.0441	0.2547	20.6897	44.6681	296.7667
32	1.2671	-0.0771	-0.3986	0.6956	-0.1144	1.4773	-0.2361	-0.4871	-0.0109	0.1741	0.1741	-0.1677	0.0825	0.3909	0.0294	0.1834	0.0803	-0.0005	0.3916	-0.0535	0.2255	27.5725	53.3468	294.1101
33	0.454	0.3179	0.3748	0.7663	-0.4392	1.2624	-0.1402	-0.5905	0.0442	0.3595	0.1261	0.1877	-0.0194	0.0863	0.0455	0.3319	0.1219	0.0641	0.4985	-0.0752	0.2396	12.2496	55.3866	303.6099
34	1.0137	0.9246	-0.5541	1.8437	-0.4004	0.9538	-0.0427	-0.2296	0.0918	0.0293	-0.124	-0.5695	0.1305	0.3276	0.1302	0.1748	0.0385	0.0529	0.2982	0.0234	0.3032	43.5576	44.6352	278.8118
35	1.0757	-0.1423	-0.2164	0.8243	0.2436	0.7607	-0.0055	-0.0074	0.1128	-0.1452	-0.0834	-0.1955	0.1226	0.2171	0.092	0.2008	0.0621	0.1096	0.2159	0.0351	0.2237	36.9592	41.7951	272.9531
36	5.3862	-0.7653	-1.4292	1.08	-0.3116	0.8006	-0.0392	0.5507	-0.2554	-0.4382	-0.2182	0.0124	0.3167	0.0719	0.1974	0.4646	0.1583	0.0784	0.3406	0.0073	0.2099	26.6822	49.3784	252.0213
37	0.7307	0.0908	-0.9989	1.5318	-1.1167	2.0288	0.0356	0.1465	0.309	-0.1726	-0.1054	0.0484	-0.329	-0.2367	0.054	0.241	0.0377	0.0761	0.2203	0.0228	0.3041	23.4244	55.5211	263.1806
38	2.4704	-1.0399	-1.3484	1.5757	0.7169	4.6944	0.0255	0.0079	-0.1441	-0.1028	-0.1359	0.1511	0.4632	-0.2151	0.139	0.2263	0.0039	0.0541	0.1359	-0.0039	0.2108	25.8863	44.7685	267.4114
39	0.9552	-0.414	-0.1867	1.4012	0.3621	1.3253	0.0029	-0.0755	0.0482	-0.0943	-0.2	0.0151	0.0805	0.0025	0.1415	0.1788	0.0114	0.0641	0.1788	-0.0114	0.2145	31.4026	50.7687	274.1243
40	3.6867	-2.5295	-0.881	2.7668	2.3435	4.0083	0.0534	0.1468	0.3704	-0.3766	-0.2291	-0.0316	-0.2653	0.0139	0.1056	0.2567	0.0105	0.08	0.1607	0.022	0.3058	31.7118	60.0754	267.9393
41	1.0327	0.906	0.3742	4.0752	0.7961	1.2913	0.0317	0.2991	-0.1094	-0.3834	-0.0007	-0.2634	0.0511	0.3219	-0.0516	0.3679	0.1112	0.1695	0.3214	0.0349	0.2711	37.4128	45.7157	257.3908
42	1.7703	1.1914	1.7619	0.9886	0.897	2.2398	0.1282	0.0736	-0.3133	-0.1414	-0.0253	-0.2493	0.157	0.471	-0.1077	0.3423	0.102	0.1502	0.3099	0.0246	0.3711	41.8895	35.927	266.1886
43	0.6477	-0.1023	-0.095	0.0334	-0.1148	0.8738	-0.0456	-0.0695	-0.2148	-0.0776	0.0114	0.0266	0.4354	0.0251	0.4002	0.4926	0.0544	0.3309	0.1547	0.0477	0.3093	19.9416	12.1078	282.5801
44	2.1942	1.4842	-1.6922	1.495	-1.3327	1.7489	-0.0536	-0.241	-0.1828	0.0766	-0.0851	-0.104	0.1463	0.1727	0.0861	0.295	0.0883	0.1928	0.2234	0.0583	0.2566	25.5513	22.6164	282.5256
45	0.8845	-0.2962	0.3212	1.0812	0.7598	1.592	-0.1879	-0.7104	-0.0811	0.1882	-0.0103	0.0295	0.2158	-0.145	-0.0959	0.3568	0.0512	0.16	0.5979	0.0889	0.2803	10.4287	17.9476	307.254
46	1.2156	0.9187	-0.831	1.8378	-1.8958	2.357	-0.0303	-0.5768	-0.0084	0.2434	0.0353	0.2476	-0.1629	-0.389	-0.037	0.2309	0.035	0.1083	0.4316	-0.0295	0.2585	4.1178	27.0719	299.5323
47	1.4856	-0.6404	1.2475	0.9116	-0.6583	3.813	-0.1757	-0.323	0.0858	-0.0281	-0.0376	-0.0265	-0.04	0.2752	0.1548	0.236	0.0309	0.0815	0.2472	-0.0054	0.1941	13.9792	26.9858	292.8563
48	2.0356	-0.6713	1.8592	2.7895	1.3339	7.3794	-0.1248	-0.3732	0.3584	0.0374	0.0336	-0.2349	-0.628	0.5246	0.1294	0.2353	-0.0356	0.1271	0.3328	-0.0532	0.326	16.0166	30.2425	297.5577
49	1.1203	-0.1317	0.2732	0.408	-0.2072	1.0094	-0.126	-0.2639	-0.0312	-0.1366	-0.0083	-0.043	0.2112	-0.0314	0.1121	0.2952	-0.0176	0.1296	0.2214	-0.0012	0.2131	8.23	20.5949	289.8771
50	3.226	2.457	0.1902	2.5397	0.5467	1.061	-0.0127	-0.3162	-0.1717	0.1613	0.0064	-0.1971	0.2193	0.1645	-0.0181	0.303	0.0565	0.1258	0.4754	0.0902	0.2684	17.9861	16.7027	304.3206
51	0.7302	-1.5129	-1.6781	4.1546	2.9328	4.8005	-0.034	-0.2551	0.0003	-0.0253	0.0632	-0.3809	0.3458	0.3941	-0.0195	0.333	0.0739	0.1304	0.3947	0.1131	0.3824	28.1917	15.9863	294.9074

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 23 )	A	2 - 23
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 54 )	A	24 - 54
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 55 through 98 )	A	55 - 98
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 99 through 111 )	A	99 - 111
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 112 through 125 )	A	112 - 125
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 126 through 147 )	A	126 - 147
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 148 through 176 )	A	148 - 176
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 177 through 187 )	A	177 - 187
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 188 through 200 )	A	188 - 200
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 201 through 212 )	A	201 - 212
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 2 through 23 )	B	2 - 23
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 24 through 54 )	B	24 - 54
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 55 through 98 )	B	55 - 98
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 99 through 111 )	B	99 - 111
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 112 through 125 )	B	112 - 125
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 126 through 147 )	B	126 - 147
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 148 through 176 )	B	148 - 176
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 177 through 187 )	B	177 - 187
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 188 through 200 )	B	188 - 200
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 201 through 212 )	B	201 - 212
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 2 through 54 )	C	2 - 54
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 55 through 98 )	C	55 - 98
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 99 through 137 )	C	99 - 137
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 138 through 147 )	C	138 - 147
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 148 through 187 )	C	148 - 187
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 188 through 212 )	C	188 - 212
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 2 through 54 )	D	2 - 54
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 55 through 98 )	D	55 - 98
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 99 through 111 )	D	99 - 111
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 112 through 125 )	D	112 - 125
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 126 through 147 )	D	126 - 147
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 148 through 187 )	D	148 - 187
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 188 through 212 )	D	188 - 212
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 2 through 54 )	E	2 - 54
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 55 through 98 )	E	55 - 98
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 99 through 111 )	E	99 - 111
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 112 through 125 )	E	112 - 125
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 126 through 147 )	E	126 - 147
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 148 through 176 )	E	148 - 176
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 177 through 187 )	E	177 - 187
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 188 through 200 )	E	188 - 200
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 201 through 212 )	E	201 - 212
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 2 through 54 )	F	2 - 54
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 55 through 84 )	F	55 - 84
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 85 through 111 )	F	85 - 111
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 112 through 125 )	F	112 - 125
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 126 through 137 )	F	126 - 137
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 138 through 147 )	F	138 - 147
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 148 through 187 )	F	148 - 187
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 188 through 200 )	F	188 - 200
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 201 through 212 )	F	201 - 212

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