PDB-4bff: Superoxide reductase (Neelaredoxin) from Archaeoglobus fulgidus i...

ID or keywords:

Entry

Database: PDB / ID: 4bff

Title

Superoxide reductase (Neelaredoxin) from Archaeoglobus fulgidus in the reduced form

Components

SUPEROXIDE REDUCTASE

Keywords

OXIDOREDUCTASE / OXYGEN DETOXIFICATION

Function / homology

Function and homology information

superoxide reductase / superoxide reductase activity / iron ion binding
Similarity search - Function

Biological species

ARCHAEOGLOBUS FULGIDUS (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Bandeiras, T.M. / Rodrigues, J.V. / Sousa, C.M. / Barradas, A.R. / Pinho, F.G. / Pinto, A.F. / Teixeira, M. / Matias, P.M. / Romao, C.V.

Citation

Journal: To be Published
Title: Understanding the Role of Key Residues in the Superoxide Reductase Molecular Mechanism, Exploring Archaeoglobus Fulgidus Sor Structure
Authors: Bandeiras, T.M. / Rodrigues, J.V. / Sousa, C.M. / Barradas, A.R. / Pinho, F.G. / Pinto, A.F. / Teixeira, M. / Matias, P.M. / Romao, C.V.

History

Deposition	Mar 18, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / 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_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_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.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_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.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_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_conn.ptnr2_label_seq_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	4bff.cif.gz	795.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4bff.ent.gz	665.1 KB	Display	PDB format
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Validation report

Summary document	4bff_validation.pdf.gz	495.8 KB	Display	wwPDB validaton report
Full document	4bff_full_validation.pdf.gz	503.1 KB	Display
Data in XML	4bff_validation.xml.gz	82.5 KB	Display
Data in CIF	4bff_validation.cif.gz	117.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bf/4bff ftp://data.pdbj.org/pub/pdb/validation_reports/bf/4bff	HTTPS FTP

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Related structure data

Related structure data	4bfjC 4bfkC 4c4bC 4c4uC 4bglS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bfk-d 4c4u-1 4c4u-3 4c4u-2 4c4u-4 4bgl-d 1dqk-d 1dqi-d 2gtc-d 1do6-1 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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

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	#111 - Mar 2009 Hydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

Deposited unit

A: SUPEROXIDE REDUCTASE

B: SUPEROXIDE REDUCTASE

C: SUPEROXIDE REDUCTASE

D: SUPEROXIDE REDUCTASE

E: SUPEROXIDE REDUCTASE

F: SUPEROXIDE REDUCTASE

G: SUPEROXIDE REDUCTASE

H: SUPEROXIDE REDUCTASE

I: SUPEROXIDE REDUCTASE

J: SUPEROXIDE REDUCTASE

K: SUPEROXIDE REDUCTASE

L: SUPEROXIDE REDUCTASE

M: SUPEROXIDE REDUCTASE

N: SUPEROXIDE REDUCTASE

O: SUPEROXIDE REDUCTASE

P: SUPEROXIDE REDUCTASE

hetero molecules

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

1

M: SUPEROXIDE REDUCTASE

N: SUPEROXIDE REDUCTASE

O: SUPEROXIDE REDUCTASE

P: SUPEROXIDE REDUCTASE

hetero molecules

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

2

I: SUPEROXIDE REDUCTASE

J: SUPEROXIDE REDUCTASE

K: SUPEROXIDE REDUCTASE

L: SUPEROXIDE REDUCTASE

hetero molecules

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

3

E: SUPEROXIDE REDUCTASE

F: SUPEROXIDE REDUCTASE

G: SUPEROXIDE REDUCTASE

H: SUPEROXIDE REDUCTASE

hetero molecules

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

4

A: SUPEROXIDE REDUCTASE

B: SUPEROXIDE REDUCTASE

C: SUPEROXIDE REDUCTASE

D: SUPEROXIDE REDUCTASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	99.324, 100.230, 109.681
Angle α, β, γ (deg.)	90.00, 90.11, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	SUPEROXIDE REDUCTASE / SOR Mass: 13712.549 Da / Num. of mol.: 16 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ARCHAEOGLOBUS FULGIDUS (archaea) / Plasmid: PT7AFNLR / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): GOLD / References: UniProt: O29903, superoxide reductase
#2: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Fe
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1446 / 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: 2.44 Å³/Da / Density % sol: 49.57 % / Description: NONE
Crystal grow	pH: 4.6 Details: 0.1M SODIUM ACETATE PH4.6, 0.2M AMMONIUM SULPHATE AND 20% (V/V) PEG 4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8726
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Sep 29, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.8726 Å / Relative weight: 1
Reflection	Resolution: 2→48.11 Å / Num. obs: 130629 / % possible obs: 90.4 % / Redundancy: 2.1 % / B_iso Wilson estimate: 23.8 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2→2.1 Å / Redundancy: 2.1 % / R_merge(I) obs: 0.45 / Mean I/σ(I) obs: 1.9 / % possible all: 93.3

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4BGL

4bgl

Resolution: 2→48.11 Å / SU ML: 0.28 / σ(F): 1.37 / Phase error: 28.91 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2536	6518	5 %
R_work	0.2057	-	-
obs	0.2082	130488	89.95 %

Solvent computation

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

Displacement parameters

B_iso mean: 33.8 Å²

Refinement step

Cycle: LAST / Resolution: 2→48.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15236	0	16	1446	16698

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	15816
X-RAY DIFFRACTION	f_angle_d	1.029	21423
X-RAY DIFFRACTION	f_dihedral_angle_d	14.38	5503
X-RAY DIFFRACTION	f_chiral_restr	0.07	2349
X-RAY DIFFRACTION	f_plane_restr	0.005	2738

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 (%)
2-2.0227	0.3914	203	0.313	4264	X-RAY DIFFRACTION	93
2.0227-2.0465	0.3605	217	0.2924	4274	X-RAY DIFFRACTION	93
2.0465-2.0715	0.3282	211	0.2765	4281	X-RAY DIFFRACTION	93
2.0715-2.0977	0.3244	219	0.2748	4223	X-RAY DIFFRACTION	93
2.0977-2.1253	0.3189	222	0.2673	4267	X-RAY DIFFRACTION	93
2.1253-2.1544	0.3062	197	0.26	4285	X-RAY DIFFRACTION	93
2.1544-2.1852	0.3252	242	0.2692	4173	X-RAY DIFFRACTION	92
2.1852-2.2178	0.31	214	0.2497	4236	X-RAY DIFFRACTION	92
2.2178-2.2525	0.2858	218	0.2381	4217	X-RAY DIFFRACTION	92
2.2525-2.2894	0.2896	230	0.232	4217	X-RAY DIFFRACTION	92
2.2894-2.3289	0.2924	217	0.2235	4202	X-RAY DIFFRACTION	92
2.3289-2.3712	0.2624	241	0.2283	4160	X-RAY DIFFRACTION	92
2.3712-2.4168	0.304	225	0.2208	4192	X-RAY DIFFRACTION	91
2.4168-2.4662	0.2933	226	0.2284	4172	X-RAY DIFFRACTION	91
2.4662-2.5198	0.2998	221	0.219	4208	X-RAY DIFFRACTION	91
2.5198-2.5784	0.2765	213	0.2201	4131	X-RAY DIFFRACTION	91
2.5784-2.6429	0.294	214	0.2107	4187	X-RAY DIFFRACTION	91
2.6429-2.7143	0.2733	223	0.2076	4126	X-RAY DIFFRACTION	90
2.7143-2.7942	0.2698	199	0.2131	4163	X-RAY DIFFRACTION	90
2.7942-2.8844	0.2536	213	0.2015	4107	X-RAY DIFFRACTION	89
2.8844-2.9874	0.2577	208	0.2027	4094	X-RAY DIFFRACTION	89
2.9874-3.107	0.2512	232	0.1932	4051	X-RAY DIFFRACTION	89
3.107-3.2484	0.2474	205	0.1929	4067	X-RAY DIFFRACTION	88
3.2484-3.4196	0.2535	223	0.1887	4015	X-RAY DIFFRACTION	87
3.4196-3.6338	0.2265	213	0.1791	4012	X-RAY DIFFRACTION	87
3.6338-3.9143	0.2031	221	0.1771	3955	X-RAY DIFFRACTION	86
3.9143-4.308	0.1892	227	0.1595	3930	X-RAY DIFFRACTION	86
4.308-4.9308	0.1672	200	0.1568	3938	X-RAY DIFFRACTION	85
4.9308-6.2102	0.2282	212	0.18	3926	X-RAY DIFFRACTION	84
6.2102-48.1238	0.2524	212	0.218	3897	X-RAY DIFFRACTION	83

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	5.6644	0.4339	-0.9418	3.2915	-0.5707	3.6186	0.109	-0.0971	0.7115	0.3611	0.2712	-0.1222	-0.5462	0.0018	0.0798	0.209	-0.0889	-0.0309	0.3888	-0.0763	0.2618	37.5735	9.0887	49.6216
2	2.0084	-0.4577	1.2704	2.1029	-0.8258	2.0722	0.0344	0.0464	0.2022	0.0243	-0.1667	-0.1079	-0.3295	0.6098	0.0733	0.1597	-0.043	0.0031	0.3681	-0.0298	0.2091	37.4077	2.3632	38.8104
3	4.5435	-2.4397	1.1162	5.2526	-0.8032	1.9714	-0.0757	0.2827	0.3505	-0.1432	-0.0163	0.2231	-0.1429	0.1055	0.0075	0.1338	-0.0483	0.0234	0.3272	0.0094	0.3119	23.4214	6.1823	34.2894
4	1.7845	-0.9467	1.1678	3.3464	-2.0429	2.5576	0.0069	0.1979	0.0829	0.0732	-0.2411	-0.4792	-0.0653	0.3474	0.0041	0.1503	-0.0273	0.0146	0.4169	0.0119	0.2257	37.2918	-7.0913	39.7505
5	2.071	-0.4633	0.9732	2.9261	-2.1855	4.4588	-0.1117	0.0931	0.151	0.2384	0.1671	-0.044	-0.3003	-0.2598	0.0704	0.1529	-0.0372	-0.0034	0.2257	-0.0538	0.1939	32.4384	6.7441	43.0502
6	3.332	0.6901	0.7677	1.2099	0.4908	1.6192	-0.1268	0.3246	-0.6277	-0.1399	0.1991	-0.0152	-0.0619	-0.0084	-0.0061	0.2575	0.0014	0.0485	0.469	-0.0289	0.3331	36.4375	-14.8245	25.7515
7	1.9037	-0.4311	0.714	1.1524	-0.5183	1.5019	-0.1558	0.5319	-0.9576	0.0271	0.0303	0.1358	-0.0784	0.0295	-0.0294	0.1626	-0.052	-0.0028	0.425	-0.0692	0.2636	31.1641	-13.7561	31.2959
8	3.2839	-0.9781	0.1367	1.2183	0.1305	0.4599	0.1696	0.315	-0.2402	-0.0195	-0.075	0.1978	-0.0404	0.1452	-0.0276	0.1822	-0.026	-0.0138	0.4706	0.0245	0.1903	29.3206	-3.1131	29.8635
9	5.2579	-0.7973	1.0337	0.9895	-0.0474	0.8615	-0.0471	0.3941	-0.8499	0.1092	-0.0172	0.0188	0.1441	0.0181	-0.0286	0.1877	-0.0008	-0.0169	0.3739	-0.0591	0.3006	31.7294	-18.2042	28.9205
10	5.2732	0.3593	-1.0502	3.3715	0.0208	3.8848	0.0638	-0.3618	0.1561	0.2058	0.1088	0.489	-0.5314	-0.7128	-0.0029	0.2598	-0.018	0.0117	0.3612	0.0218	0.3318	10.5222	8.5805	45.2406
11	1.4803	-0.3817	0.6863	1.113	0.0163	3.1432	0.0003	0.0755	-0.1348	0.109	0.099	0.2906	-0.06	-0.452	-0.0534	0.1648	-0.0467	0.023	0.3889	-0.0139	0.2629	12.085	-3.1938	47.976
12	2.5901	0.4966	1.122	2.4454	1.4208	3.6987	0.019	-0.3181	0.3426	0.31	-0.1182	0.1726	0.1414	0.0708	-0.0593	0.1802	-0.0446	0.0123	0.3796	-0.0273	0.183	25.605	-2.066	54.7204
13	1.409	-0.3673	-0.2037	1.3492	0.5953	4.511	-0.1572	0.3466	0.0685	-0.2541	0.1568	-0.1693	0.0381	-0.5035	-0.0014	0.2298	-0.0713	-0.023	0.4765	-0.129	0.2923	12.3219	-10.0034	27.9821
14	0.9327	0.0822	0.3476	0.699	0.5029	3.7219	0.0989	-0.0964	-0.1685	0.0543	0.0262	0.1339	-0.002	-0.5293	0.0024	0.1749	-0.0027	-0.0185	0.298	0.0008	0.2269	13.4647	-8.8967	45.4917
15	0.9534	-0.1132	0.3256	1.1447	-1.0736	4.6556	-0.0413	-0.0799	0.0598	0.1261	-0.1368	0.0074	0.0125	0.1286	-0.006	0.1783	-0.0574	0.0131	0.3478	-0.0163	0.2546	16.2594	3.3836	48.4456
16	4.4535	0.3098	-0.9098	3.5546	0.4522	3.3707	-0.1355	-0.2375	-0.8223	0.0228	-0.2111	0.5689	0.5491	-0.5398	0.0296	0.2942	0.0011	-0.0176	0.3453	0.0553	0.5882	24.1064	-30.2489	45.7597
17	2.0761	-0.1264	1.3716	1.1615	0.3336	1.5624	0.0682	-0.4167	-0.3129	0.1593	0.0158	0.2228	0.1144	-0.4112	-0.0161	0.1813	-0.0379	0.0298	0.2945	0.039	0.2796	17.0313	-20.1546	46.7094
18	2.0514	0.5838	1.3091	2.2434	1.5005	5.4515	-0.248	-0.1492	-0.8852	-0.1863	-0.1739	0.4658	0.1536	-0.264	-0.1339	0.1547	-0.0082	-0.001	0.3585	-0.0982	0.4404	16.0167	-17.0966	32.0454
19	1.6801	0.2765	0.3281	1.4157	0.8176	1.0795	0.0849	-0.0805	-0.2321	0.1257	-0.0444	0.1606	0.1505	-0.2415	-0.0377	0.1601	-0.0434	0.0064	0.2889	0.0412	0.193	22.1739	-15.4794	48.4595
20	8.7429	0.4123	1.4816	1.727	0.9112	1.6831	0.3556	0.1578	-0.7622	-0.1082	0.1278	0.0184	0.0423	-0.1534	-0.0369	0.2341	-0.1101	0.0612	0.3438	0.0395	0.4155	16.6765	-25.9129	39.5808
21	2.5752	0.3049	-0.0631	2.0159	-0.336	2.1615	0.036	0.0518	-0.4491	-0.0641	0.0161	-0.1842	0.2286	0.1488	-0.0205	0.1653	0.044	-0.0336	0.3932	-0.0114	0.259	-12.1835	-17.8274	25.8014
22	4.826	1.9583	-0.7523	4.6334	-0.5439	2.3711	-0.0753	-0.4574	-0.502	0.5201	0.0339	0.2495	0.1853	-0.0835	-0.0186	0.1707	-0.0026	0.0325	0.3295	0.0695	0.441	-26.2384	-19.7865	33.3196
23	2.4831	-0.0107	0.2756	2.1701	-0.2762	0.9664	0.0356	0.1375	-0.1728	-0.0882	-0.2018	-0.3111	0.0592	0.1043	-0.0115	0.131	0.0244	0.0204	0.3712	0.0091	0.2282	-13.7726	-9.5519	25.6812
24	2.1247	-0.2952	1.0028	3.3069	-2.4925	7.1299	0.1758	0.1559	-0.6669	0.2224	0.4991	0.0076	0.4819	0.0644	-0.1241	0.1585	0.071	-0.0754	0.3587	-0.0354	0.3236	-16.7336	-23.9306	27.84
25	3.9361	-0.4355	-0.4065	1.3369	0.3073	2.224	-0.328	-0.8732	0.3158	0.2944	0.0767	0.0576	0.1303	-0.1136	0.0649	0.2336	-0.03	0.009	0.4893	-0.0825	0.3601	-13.7694	2.2976	43.1294
26	2.394	0.0865	-0.4981	1.0557	-0.2672	2.1268	0.1689	-0.8545	-0.4312	0.1798	-0.1938	-0.1086	-0.326	-0.2086	0.0402	0.2712	0.0174	-0.0049	0.5184	-0.0136	0.2261	-19.1897	-5.5038	44.1461
27	6.4818	3.0263	-2.1644	2.8211	-1.6707	2.0656	-0.1195	-0.0107	0.1793	0.0006	-0.0392	-0.1948	-0.0943	-0.0521	0.0428	0.1529	-0.0222	-0.0137	0.3032	-0.0705	0.2957	-16.5417	2.0328	33.1646
28	3.6871	1.493	-0.8475	4.9621	-1.6846	2.6573	-0.1677	0.0678	0.4664	-0.0258	0.1055	-0.1992	-0.1457	-0.0084	-0.0078	0.1837	-0.0014	0.0009	0.2945	-0.0493	0.4108	-13.5049	5.4793	27.0486
29	4.477	1.4343	-0.0436	2.5653	-0.2846	0.9677	0.125	-0.54	-0.2872	0.0963	-0.133	-0.1991	0.1124	-0.0982	0.0164	0.1772	0.0107	0.0214	0.3459	0.029	0.1971	-20.255	-10.5464	37.7298
30	6.1097	0.8623	-1.4984	1.0512	-0.3775	1.7778	0.3007	-0.2343	0.5284	0.0872	-0.1189	-0.0754	0.009	0.2438	0.0191	0.221	-0.0236	0.1013	0.3321	-0.0581	0.3498	-21.8109	2.8897	38.8408
31	8.4902	0.8971	-0.7015	1.8878	-0.1845	1.3083	0.1485	-0.4571	0.9931	0.0209	-0.165	-0.2726	0.0057	-0.0567	0.0079	0.2335	0.0012	0.048	0.3958	-0.0501	0.456	-13.3884	6.5493	38.7139
32	4.8072	-0.6339	0.7985	2.8919	0.0032	3.0944	0.3546	0.7129	-0.0841	-0.2869	-0.0982	0.6556	0.4595	-0.644	0.0189	0.2582	-0.0754	-0.0334	0.5438	-0.0314	0.4025	-39.2062	-22.1477	22.41
33	2.694	0.777	-1.2566	3.1829	-2.2224	5.7717	-0.0438	0.4553	0.3863	-0.3997	-0.1066	0.2982	-0.3276	-0.6501	-0.0512	0.2604	0.0728	-0.0367	0.6396	-0.0881	0.3409	-38.4314	-7.1017	11.5866
34	2.4691	-0.0474	-0.3804	1.309	0.3484	2.3059	0.0771	0.3281	0.0023	-0.1069	-0.0051	0.1642	0.1118	-0.0455	0.0483	0.1537	0.0206	-0.0103	0.4458	-0.0283	0.2589	-32.5025	-12.3704	21.2809
35	2.2168	-0.0964	-0.136	1.1828	0.752	4.64	0.1312	0.0238	0.404	-0.0143	0.1211	0.0967	-0.026	-0.1767	0.1232	0.1582	-0.0014	-0.0393	0.4318	-0.0129	0.2585	-36.4911	-4.497	27.3926
36	1.5048	-0.1445	0.5763	1.7011	-0.9529	5.1262	0.302	0.2937	-0.2431	-0.1842	-0.0794	0.4372	0.1134	-0.044	-0.0559	0.2342	-0.0176	-0.0238	0.4986	0.0037	0.2566	-33.4426	-16.9357	19.2261
37	4.595	-0.2274	1.2782	2.7886	-0.4093	5.3016	-0.1448	0.277	1.0329	-0.1201	0.0253	0.3133	-1.0043	-0.0327	0.1237	0.2331	-0.0111	-0.0253	0.4095	0.1233	0.6046	-25.3968	16.4861	22.0386
38	2.6763	-0.0347	-0.9313	0.6791	-0.0086	2.417	0.0834	0.5355	0.7972	-0.1531	0.0699	0.1563	-0.0927	-0.4587	0.0441	0.2161	0.003	-0.0152	0.361	0.0797	0.428	-32.7332	6.4593	20.9725
39	1.8409	-0.4639	-1.5668	1.9907	1.4837	6.6073	-0.0349	-0.233	0.7192	0.1048	0.1196	0.3692	-0.079	-0.1231	0.0376	0.1456	-0.0119	0.0712	0.2857	-0.1945	0.4435	-33.6521	3.4241	35.8907
40	2.2427	0.3653	-0.3039	1.2215	0.3562	1.9849	0.0951	0.6403	0.6527	0.0184	-0.0391	-0.0009	-0.0218	-0.317	0.0474	0.1634	0.0009	0.0024	0.3647	0.0548	0.2983	-27.5512	1.7561	19.151
41	9.4135	-0.4656	-1.6582	1.3466	0.3687	2.8023	0.0027	-0.2921	1.003	0.0912	-0.1051	0.1878	-0.341	-0.0508	0.0241	0.2793	0.0583	-0.0106	0.3269	0.0614	0.5723	-33.0083	12.2568	28.1315
42	2.2471	-0.1074	0.666	2.3467	-0.8061	1.5428	0.0868	0.073	0.3575	0.0183	-0.1005	-0.1983	-0.164	0.265	0.0096	0.1688	-0.0388	0.0279	0.2356	0.0212	0.2533	56.1145	-44.3882	28.9623
43	4.4646	-2.0746	0.8462	4.6961	-0.6124	1.7751	0.0335	0.0818	0.2984	-0.2972	0.2084	0.4254	-0.2309	-0.4	-0.1042	0.2334	0.0373	-0.0395	0.2419	0.0634	0.2239	42.2308	-42.4601	21.4508
44	2.2473	-0.2729	-0.1026	2.0918	-0.6096	1.0849	0.0837	-0.1657	0.183	-0.1145	-0.0106	-0.0151	-0.0098	0.0614	-0.0359	0.1348	-0.0513	-0.0069	0.1906	0.0246	0.1634	53.9664	-49.6572	28.6401
45	3.4119	0.4722	1.0896	0.61	0.3616	1.8279	0.0684	1.1052	-0.3518	-0.1166	-0.05	-0.2079	0.0511	0.3474	0.0731	0.1434	-0.0143	-0.0406	0.3651	-0.1039	0.258	55.2316	-63.4304	12.6362
46	2.9134	-0.3797	0.5913	1.328	-0.8665	1.7358	-0.0403	0.3708	-0.2952	-0.0721	-0.024	0.0747	0.0185	0.0918	0.0746	0.1399	-0.0011	-0.0028	0.2828	-0.0422	0.2272	49.8903	-62.2645	18.3602
47	3.1398	-0.3581	0.088	1.4511	-0.0728	0.4079	-0.0726	0.4553	-0.0825	-0.1373	-0.0031	0.0126	-0.0187	0.0671	0.0845	0.1695	-0.0113	-0.0093	0.2837	-0.0155	0.1757	47.6814	-55.6652	16.6266
48	8.9246	-0.4343	1.5702	1.0751	-0.0571	0.8644	0.0526	0.2964	-1.0584	-0.0838	-0.0286	-0.0608	0.0597	0.3083	-0.0154	0.2522	-0.0746	0.0598	0.3397	-0.051	0.4449	54.9992	-68.6489	16.0171
49	2.3647	-0.1935	0.9451	2.2896	-0.8642	2.7028	0.1468	-0.6733	0.284	0.193	-0.0707	0.6765	-0.171	-0.2824	-0.0615	0.2014	-0.0361	0.0754	0.5008	-0.0675	0.2994	29.4402	-48.3565	38.2943
50	2.4893	0.0972	0.8855	1.0545	0.4142	1.8067	0.0865	-0.4596	0.2329	0.1257	-0.1523	0.1746	0.2201	-0.3635	0.0382	0.1601	-0.0498	0.0457	0.3672	-0.0334	0.2408	35.8301	-49.8689	33.475
51	2.2413	0.2547	0.3274	0.8971	0.7371	1.5169	0.1305	-0.0292	0.0715	0.0186	-0.0921	0.2202	0.0419	-0.1825	-0.0043	0.1265	-0.0118	0.0185	0.2261	0.031	0.2535	32.8989	-53.9605	28.4299
52	2.5551	0.7499	-0.739	1.7592	-1.3723	7.8023	-0.0192	-0.3597	0.2784	0.2486	-0.0176	-0.1099	-0.2316	0.3591	0.1458	0.1916	0.0049	0.0414	0.4237	-0.0655	0.3759	33.9955	-45.3049	41.1066
53	5.0077	0.7145	-0.9802	3.858	-0.449	3.6708	-0.2313	-0.0443	-0.8481	0.0552	0.034	-0.0635	0.3173	-0.3455	0.0194	0.2261	-0.0234	-0.0876	0.0986	0.1664	0.5318	42.9354	-78.7171	32.7475
54	8.9067	-1.8842	1.9659	2.1775	-1.0107	2.2288	-0.1027	-0.4597	-0.1906	0.0728	0.1734	0.4627	-0.15	-0.5449	-0.0604	0.23	-0.0571	0.0552	0.3589	0.1079	0.4982	28.0564	-70.7279	32.6995
55	9.8156	-2.7817	3.9283	2.3253	-0.9588	3.4268	-0.1578	-0.043	-0.3346	0.1379	-0.0898	0.3586	0.0105	-0.5062	-0.0093	0.1889	-0.0818	-0.015	0.3502	0.0666	0.3372	26.5582	-66.8618	31.1612
56	2.2056	-0.3163	1.1359	0.9393	0.2684	2.6413	0.1258	-0.054	-0.5395	0.1204	0.0283	0.0199	0.1667	0.0096	0.0331	0.1567	-0.0331	-0.019	0.2307	0.0754	0.3308	41.9701	-68.8613	35.1753
57	3.0222	0.3178	1.4415	2.5064	1.0825	4.8421	0.0135	0.4222	-0.1882	-0.2116	-0.0355	0.1263	-0.0179	-0.2955	-0.0502	0.1667	-0.053	-0.0338	0.3409	-0.0128	0.2577	34.7972	-65.6383	18.9081
58	2.9362	0.1415	-0.0355	2.213	-0.3707	1.4318	0.1476	-0.7395	0.0068	0.2353	-0.1464	-0.1152	-0.2788	-0.3604	0.0149	0.2719	-0.0484	-0.0295	0.2991	-0.0416	0.1965	49.8759	-57.5911	46.4431
59	3.2478	0.9529	1.9977	1.5378	0.8457	3.6774	-0.077	-0.161	-0.5945	-0.017	0.263	0.1535	-0.2682	-0.4795	-0.0274	0.158	-0.0427	0.0648	0.1974	0.0147	0.2579	31.9683	-63.8439	31.6783
60	5.4795	0.282	2.0602	1.604	0.0967	2.5286	0.056	0.4063	-0.8229	-0.0292	0.0994	0.1736	0.098	0.1566	-0.0493	0.1701	-0.0235	-0.0207	0.1619	0.026	0.3383	39.6095	-72.5663	28.1414
61	6.5002	0.1338	1.1337	2.4676	0.3155	2.9729	-0.2177	-0.6912	-0.9308	0.229	0.1701	-0.0152	0.1136	-0.1449	-0.0139	0.2943	-0.0396	0.0242	0.55	0.0919	0.3078	-6.4265	-21.3678	-5.5306
62	4.1421	-0.3021	-1.8971	2.4017	1.0949	7.4252	0.106	0.3352	-0.235	-0.292	-0.1826	0.0338	-0.0728	-0.8023	0.0285	0.2389	-0.005	-0.0592	0.3836	-0.0356	0.287	-7.2857	-17.9684	-24.0883
63	2.6984	-0.6088	-0.955	1.677	0.9117	1.3511	0.0715	-0.3732	0.0475	0.1324	-0.0286	0.0293	0.149	-0.4152	-0.0278	0.1885	-0.0519	0.0163	0.4465	0.0141	0.2197	-5.8232	-12.2403	-9.9553
64	4.8636	-2.2438	-1.17	4.7195	1.1308	2.2707	0.1364	-0.1721	-0.2536	-0.0531	-0.2053	-0.0732	0.123	0.0824	-0.0506	0.1644	-0.0349	0.0047	0.196	-0.0185	0.1899	7.4723	-18.3494	-20.5102
65	2.1285	-0.0508	-0.204	1.1663	0.6362	1.2578	0.0668	-0.2489	0.1122	-0.007	-0.0798	0.1633	-0.0094	-0.2514	-0.0216	0.1555	-0.0295	0.0063	0.3903	-0.0396	0.1823	-4.911	-8.2397	-12.8672
66	2.9269	-0.1538	0.3443	2.8892	2.6578	5.0397	0.0586	-0.2462	-0.5413	0.3019	0.0855	-0.1895	0.5711	0.0094	-0.034	0.1535	-0.0728	0.0223	0.3428	0.0627	0.2882	-1.9404	-22.5723	-15.1235
67	6.0338	0.788	1.3631	3.1713	0.2457	3.6419	-0.1435	0.6949	0.8522	-0.3932	-0.3414	0.681	-0.2864	-0.4016	0.1767	0.2546	0.0055	-0.0668	0.4659	0.0569	0.381	1.9464	7.5331	-33.5749
68	3.5466	-0.9247	-1.167	0.6853	0.1414	1.053	0.0951	0.3436	0.4502	-0.2015	0.0248	0.1089	0.0457	-0.5055	0.1446	0.2028	-0.0007	0.0206	0.3092	0.0312	0.2694	-4.324	-3.0688	-29.2633
69	4.9107	-3.2854	-2.4798	2.4208	1.6267	1.4551	0.1487	-0.4275	0.6199	0.1113	0.0595	0.0456	0.1689	-0.0713	0.0617	0.1474	0.0069	0.006	0.2323	-0.1183	0.2773	-1.9374	3.3246	-20.1263
70	2.6544	-0.6316	-0.3831	3.2247	1.1005	1.8246	0.0162	-0.5804	0.5735	-0.0212	-0.0791	0.4068	-0.1996	0.1647	0.0245	0.1573	-0.0487	0.003	0.3131	-0.1731	0.2898	-5.1117	6.8473	-14.1922
71	3.1976	-0.6323	-0.039	1.2243	0.187	0.2031	0.0146	0.1986	0.0638	-0.0201	-0.1081	0.0685	-0.0078	-0.2336	0.1147	0.1628	-0.0114	0.002	0.2516	0.0193	0.1557	1.9704	-5.0799	-25.1952
72	9.608	-1.1613	-1.2003	1.4441	0.2655	0.3453	0.1638	0.0677	1.1374	-0.0175	-0.1535	0.1494	0.0322	-0.2963	0.0094	0.206	-0.0227	-0.0208	0.3722	-0.033	0.4041	-5.2843	7.9422	-25.6941
73	1.1683	-0.2405	-0.5485	2.4028	1.096	3.0363	0.1212	-0.7719	-0.2092	0.1147	-0.1529	-0.2831	0.0235	0.1222	-0.1137	0.1981	-0.0507	-0.0993	0.6272	0.0686	0.2308	19.9695	-12.9215	-3.8382
74	1.5866	-0.0991	-0.7661	1.0835	0.0986	2.4256	0.1995	-0.2892	0.0077	0.0865	-0.1019	0.0116	-0.029	-0.0089	-0.0006	0.1605	-0.0295	-0.044	0.4111	0.0172	0.1579	13.7386	-11.001	-8.3844
75	1.2846	-0.0937	-0.7016	1.1813	-0.0808	3.981	0.0725	-0.2582	0.0051	0.0016	-0.1037	-0.0525	0.1862	0.3031	-0.0549	0.1493	-0.0249	0.0477	0.3022	-0.0185	0.2739	17.7902	-3.0256	-14.4918
76	1.4773	-0.1893	-0.3934	1.2174	0.7913	6.351	0.022	-0.8365	-0.3233	0.1689	0.138	0.0466	0.1561	-0.2815	0.0169	0.1668	-0.019	0.0143	0.4598	0.0879	0.2571	14.6783	-15.6742	-6.4712
77	3.4538	0.6705	0.9527	3.3121	0.112	3.6298	-0.4429	-0.5911	0.8146	-0.0674	-0.0207	-0.3695	-0.4173	0.3916	0.0926	0.3667	-0.0232	-0.008	0.4699	-0.2718	0.6353	6.7682	17.875	-8.9087
78	1.8254	0.0386	-0.9621	0.9621	-0.3784	1.7305	0.3268	-1.1256	0.7847	0.09	-0.2114	-0.1215	-0.2576	0.4548	0.0639	0.2268	-0.0888	0.0088	0.5763	-0.2107	0.3895	14.5774	8.4062	-5.2507
79	5.3583	1.4799	-3.9447	1.0934	-1.7514	4.5238	-0.1321	-0.2906	0.2628	-0.0285	0.0741	-0.2589	0.1965	-0.0177	0.1655	0.2096	-0.0133	-0.0177	0.3031	-0.0701	0.3437	12.0554	6.1894	-15.9002
80	2.8631	-0.0381	-0.6024	2.3776	-1.5019	5.1266	-0.4028	-0.1804	0.6073	-0.2219	-0.0955	-0.3498	0.0366	0.296	-0.252	0.1362	0.0167	0.0343	0.3833	-0.0439	0.2222	14.7476	4.838	-22.6639
81	-0.0028	0.0104	-0.0978	0.0958	0.2177	0.3962	0.2845	-0.3986	0.1401	0.1234	-0.225	0.3531	0.2256	-0.0414	-0.2362	0.1069	-0.0196	0.4382	0.7627	-0.4161	-0.7754	1.836	-2.0257	3.7168
82	3.9638	0.8252	-1.563	3.7702	-1.3344	4.9522	0.0951	-0.0242	0.0179	-0.2324	-0.0449	-0.5221	0.2658	0.0388	0.2755	0.1424	0.0386	-0.0082	0.4558	-0.0646	0.4177	22.9842	3.939	-16.268
83	6.2078	0.9276	-2.2779	1.1462	-0.4799	1.914	0.0541	-0.0472	1.1342	0.1429	0.1479	0.0263	-0.2015	0.0181	0.0134	0.1983	-0.0401	0.0067	0.3624	-0.1193	0.4021	10.0506	11.7689	-13.5811

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 2:15)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 16:57)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 58:70)
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 71:101)
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESSEQ 102:124)
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 2:34)
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 35:70)
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 71:101)
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 102:124)
10	X-RAY DIFFRACTION	10	CHAIN C AND (RESSEQ 2:15)
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESSEQ 16:57)
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESSEQ 58:70)
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESSEQ 71:80)
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESSEQ 81:101)
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESSEQ 102:124)
16	X-RAY DIFFRACTION	16	CHAIN D AND (RESSEQ 2:15)
17	X-RAY DIFFRACTION	17	CHAIN D AND (RESSEQ 16:57)
18	X-RAY DIFFRACTION	18	CHAIN D AND (RESSEQ 58:70)
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESSEQ 71:113)
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESSEQ 114:124)
21	X-RAY DIFFRACTION	21	CHAIN E AND (RESSEQ 2:57)
22	X-RAY DIFFRACTION	22	CHAIN E AND (RESSEQ 58:70)
23	X-RAY DIFFRACTION	23	CHAIN E AND (RESSEQ 71:113)
24	X-RAY DIFFRACTION	24	CHAIN E AND (RESSEQ 114:124)
25	X-RAY DIFFRACTION	25	CHAIN F AND (RESSEQ 2:26)
26	X-RAY DIFFRACTION	26	CHAIN F AND (RESSEQ 27:47)
27	X-RAY DIFFRACTION	27	CHAIN F AND (RESSEQ 48:57)
28	X-RAY DIFFRACTION	28	CHAIN F AND (RESSEQ 58:70)
29	X-RAY DIFFRACTION	29	CHAIN F AND (RESSEQ 71:101)
30	X-RAY DIFFRACTION	30	CHAIN F AND (RESSEQ 102:113)
31	X-RAY DIFFRACTION	31	CHAIN F AND (RESSEQ 114:124)
32	X-RAY DIFFRACTION	32	CHAIN G AND (RESSEQ 2:15)
33	X-RAY DIFFRACTION	33	CHAIN G AND (RESSEQ 16:34)
34	X-RAY DIFFRACTION	34	CHAIN G AND (RESSEQ 35:70)
35	X-RAY DIFFRACTION	35	CHAIN G AND (RESSEQ 71:101)
36	X-RAY DIFFRACTION	36	CHAIN G AND (RESSEQ 102:124)
37	X-RAY DIFFRACTION	37	CHAIN H AND (RESSEQ 2:15)
38	X-RAY DIFFRACTION	38	CHAIN H AND (RESSEQ 16:57)
39	X-RAY DIFFRACTION	39	CHAIN H AND (RESSEQ 58:70)
40	X-RAY DIFFRACTION	40	CHAIN H AND (RESSEQ 71:113)
41	X-RAY DIFFRACTION	41	CHAIN H AND (RESSEQ 114:124)
42	X-RAY DIFFRACTION	42	CHAIN I AND (RESSEQ 2:57)
43	X-RAY DIFFRACTION	43	CHAIN I AND (RESSEQ 58:70)
44	X-RAY DIFFRACTION	44	CHAIN I AND (RESSEQ 71:124)
45	X-RAY DIFFRACTION	45	CHAIN J AND (RESSEQ 2:34)
46	X-RAY DIFFRACTION	46	CHAIN J AND (RESSEQ 35:70)
47	X-RAY DIFFRACTION	47	CHAIN J AND (RESSEQ 71:113)
48	X-RAY DIFFRACTION	48	CHAIN J AND (RESSEQ 114:124)
49	X-RAY DIFFRACTION	49	CHAIN K AND (RESSEQ 2:34)
50	X-RAY DIFFRACTION	50	CHAIN K AND (RESSEQ 35:70)
51	X-RAY DIFFRACTION	51	CHAIN K AND (RESSEQ 71:114)
52	X-RAY DIFFRACTION	52	CHAIN K AND (RESSEQ 115:124)
53	X-RAY DIFFRACTION	53	CHAIN L AND (RESSEQ 2:15)
54	X-RAY DIFFRACTION	54	CHAIN L AND (RESSEQ 16:23)
55	X-RAY DIFFRACTION	55	CHAIN L AND (RESSEQ 24:34)
56	X-RAY DIFFRACTION	56	CHAIN L AND (RESSEQ 35:57)
57	X-RAY DIFFRACTION	57	CHAIN L AND (RESSEQ 58:70)
58	X-RAY DIFFRACTION	58	CHAIN L AND (RESSEQ 71:85)
59	X-RAY DIFFRACTION	59	CHAIN L AND (RESSEQ 86:101)
60	X-RAY DIFFRACTION	60	CHAIN L AND (RESSEQ 102:124)
61	X-RAY DIFFRACTION	61	CHAIN M AND (RESSEQ 2:15)
62	X-RAY DIFFRACTION	62	CHAIN M AND (RESSEQ 16:34)
63	X-RAY DIFFRACTION	63	CHAIN M AND (RESSEQ 35:57)
64	X-RAY DIFFRACTION	64	CHAIN M AND (RESSEQ 58:70)
65	X-RAY DIFFRACTION	65	CHAIN M AND (RESSEQ 71:113)
66	X-RAY DIFFRACTION	66	CHAIN M AND (RESSEQ 114:124)
67	X-RAY DIFFRACTION	67	CHAIN N AND (RESSEQ 2:15)
68	X-RAY DIFFRACTION	68	CHAIN N AND (RESSEQ 16:47)
69	X-RAY DIFFRACTION	69	CHAIN N AND (RESSEQ 48:57)
70	X-RAY DIFFRACTION	70	CHAIN N AND (RESSEQ 58:70)
71	X-RAY DIFFRACTION	71	CHAIN N AND (RESSEQ 71:113)
72	X-RAY DIFFRACTION	72	CHAIN N AND (RESSEQ 114:124)
73	X-RAY DIFFRACTION	73	CHAIN O AND (RESSEQ 2:34)
74	X-RAY DIFFRACTION	74	CHAIN O AND (RESSEQ 35:70)
75	X-RAY DIFFRACTION	75	CHAIN O AND (RESSEQ 71:101)
76	X-RAY DIFFRACTION	76	CHAIN O AND (RESSEQ 102:124)
77	X-RAY DIFFRACTION	77	CHAIN P AND (RESSEQ 2:15)
78	X-RAY DIFFRACTION	78	CHAIN P AND (RESSEQ 16:47)
79	X-RAY DIFFRACTION	79	CHAIN P AND (RESSEQ 48:57)
80	X-RAY DIFFRACTION	80	CHAIN P AND (RESSEQ 58:70)
81	X-RAY DIFFRACTION	81	CHAIN P AND (RESSEQ 71:90)
82	X-RAY DIFFRACTION	82	CHAIN P AND (RESSEQ 91:101)
83	X-RAY DIFFRACTION	83	CHAIN P AND (RESSEQ 102:124)

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