PDB-4f2n: Crystal structure of iron superoxide dismutase from Leishmania major

ID or keywords:

Entry

Database: PDB / ID: 4f2n

Title

Crystal structure of iron superoxide dismutase from Leishmania major

Components

Superoxide dismutase

Keywords

OXIDOREDUCTASE / SSGCID / NIH / NIAID / SBRI / Emerald Biostructures / Structural Genomics / National Institute of Allergy and Infectious Diseases / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

superoxide dismutase / superoxide dismutase activity / mitochondrion / metal ion binding
Similarity search - Function

Biological species

Leishmania major (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Acta Crystallogr F Struct Biol Commun / Year: 2015
Title: Iron superoxide dismutases in eukaryotic pathogens: new insights from Apicomplexa and Trypanosoma structures.
Authors: Phan, I.Q. / Davies, D.R. / Moretti, N.S. / Shanmugam, D. / Cestari, I. / Anupama, A. / Fairman, J.W. / Edwards, T.E. / Stuart, K. / Schenkman, S. / Myler, P.J.

History

Deposition	May 8, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 16, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jun 3, 2015	Group: Database references
Revision 1.2	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.3	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.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_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	4f2n.cif.gz	1008.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4f2n.ent.gz	843.6 KB	Display	PDB format
PDBx/mmJSON format	4f2n.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4f2n_validation.pdf.gz	502.7 KB	Display	wwPDB validaton report
Full document	4f2n_full_validation.pdf.gz	512 KB	Display
Data in XML	4f2n_validation.xml.gz	97.8 KB	Display
Data in CIF	4f2n_validation.cif.gz	139.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f2/4f2n ftp://data.pdbj.org/pub/pdb/validation_reports/f2/4f2n	HTTPS FTP

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Related structure data

Related structure data	4h3eC 4yetC 1isaS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5vpu-d 2ree-d 6yyk-d 6bsl-d 3c3c-1 6btq-d 3u0p-1 6kww-22 5drp-d 4cvx-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-LemaA.01199.b

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#94 - Oct 2007 Superoxide Dismutase similarity (10) #111 - Mar 2009 Hydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1) #22 - Oct 2001 Photosystem I similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #29 - May 2002 Penicillin-binding Proteins similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#94 - Oct 2007
Superoxide Dismutase
similarity (10)
#111 - Mar 2009
Hydrogenase
similarity (1)
#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (1)
#244 - Apr 2020
Photosynthetic Supercomplexes
similarity (1)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)
#22 - Oct 2001
Photosystem I
similarity (1)
#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (1)
#29 - May 2002
Penicillin-binding Proteins
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)
#147 - Mar 2012
Rhodopsin
similarity (1)
#61 - Jan 2005
Phenylalanine Hydroxylase
similarity (1)

Deposited unit

A: Superoxide dismutase

B: Superoxide dismutase

C: Superoxide dismutase

D: Superoxide dismutase

E: Superoxide dismutase

F: Superoxide dismutase

G: Superoxide dismutase

H: Superoxide dismutase

I: Superoxide dismutase

J: Superoxide dismutase

K: Superoxide dismutase

L: Superoxide dismutase

hetero molecules

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

1

A: Superoxide dismutase

B: Superoxide dismutase

hetero molecules

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

2

C: Superoxide dismutase

D: Superoxide dismutase

hetero molecules

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

3

E: Superoxide dismutase

F: Superoxide dismutase

hetero molecules

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

4

G: Superoxide dismutase

H: Superoxide dismutase

hetero molecules

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

5

I: Superoxide dismutase

J: Superoxide dismutase

hetero molecules

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

6

K: Superoxide dismutase

L: Superoxide dismutase

hetero molecules

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

Unit cell

Length a, b, c (Å)	47.030, 102.740, 168.240
Angle α, β, γ (deg.)	91.66, 96.36, 95.01
Int Tables number	1
Space group name H-M	P1

#1: Protein	Superoxide dismutase / iron superoxide dismutase Mass: 26105.736 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Leishmania major (eukaryote) / Strain: Friedlin / Gene: FESODA, LMJF_08_0290 / Plasmid: AVA0421 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q4QIE0, superoxide dismutase
#2: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1422 / 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: 2.57 Å³/Da / Density % sol: 52.09 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 Details: EBS internal tracking number 232906f2, LemaA.01199.b.A2_PW34974 at 35.33 mg/mL in 25 mM HEPES, pH 7.0, 500 mM sodium chloride, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL + 0.4 uL ...Details: EBS internal tracking number 232906f2, LemaA.01199.b.A2_PW34974 at 35.33 mg/mL in 25 mM HEPES, pH 7.0, 500 mM sodium chloride, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL + 0.4 uL drop with 18.4% PEG3350, 184 mM potassium formate, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal

Density Matthews: 2.57 Å³/Da / Density % sol: 52.09 %

Crystal grow

Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7
Details: EBS internal tracking number 232906f2, LemaA.01199.b.A2_PW34974 at 35.33 mg/mL in 25 mM HEPES, pH 7.0, 500 mM sodium chloride, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL + 0.4 uL ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.976484 / Wavelength: 0.976484 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 6, 2012
Radiation	Monochromator: Asymmetric curved crystal Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976484 Å / Relative weight: 1
Reflection	Resolution: 1.85→19.774 Å / Num. obs: 256038 / % possible obs: 96.2 % / Observed criterion σ(I): -3 / B_iso Wilson estimate: 31.63 Å² / R_merge(I) obs: 0.046 / Net I/σ(I): 17.65
Reflection shell	Resolution: 1.85→1.9 Å / R_merge(I) obs: 0.418 / Mean I/σ(I) obs: 2.8 / % possible all: 91.5

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Processing

Software

Name	Version	Classification
PHASER		phasing
REFMAC	5.6.0117	refinement
XDS		data reduction
XSCALE		data scaling
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1ISA

1isa

Resolution: 1.85→19.774 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.95 / SU B: 5.222 / SU ML: 0.082 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.122 / ESU R Free: 0.115 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.203	12890	5 %	RANDOM
R_work	0.173	-	-	-
obs	0.175	256038	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 28.83 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.6 Å²	-0.02 Å²	-2.07 Å²
2-	-	-1.4 Å²	-0.12 Å²
3-	-	-	-0.67 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→19.774 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20026	0	12	1422	21460

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.02	20752
X-RAY DIFFRACTION	r_angle_refined_deg	1.283	1.927	28269
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.805	5	2525
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.961	24.105	994
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.594	15	3200
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.85	15	72
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	2962
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	16220

LS refinement shell

Resolution: 1.85→1.9 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.289	900	-
R_work	0.263	17111	-
obs	-	-	91.52 %

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	3.1804	-4.8408	-2.4448	8.6965	1.8084	8.3681	-0.0747	0.2674	-0.5021	-0.1848	-0.2265	0.8118	0.4008	-0.1079	0.3012	0.1399	-0.0402	-0.0547	0.1437	-0.0441	0.185	-19.1281	-23.6523	-96.1518
2	1.9107	1.4534	0.4064	3.5369	0.0414	0.9634	0.0772	0.2414	-0.0581	-0.3599	-0.0724	-0.2639	0.1414	0.3308	-0.0048	0.111	0.0263	0.0583	0.2341	-0.0061	0.1071	0.1049	-22.4164	-93.3036
3	1.3169	0.2415	0.0511	2.2532	-0.0705	1.3999	0.149	0.0561	-0.158	-0.037	-0.0339	0.0839	0.1983	0.0137	-0.1151	0.1103	-0.0199	-0.026	0.1259	-0.0073	0.1277	-11.9911	-29.8373	-87.9884
4	1.8871	-0.5838	0.0736	2.0647	0.0449	1.5725	-0.0297	0.1201	0.212	-0.1547	-0.0464	0.0404	-0.2428	-0.0096	0.0761	0.1035	-0.0213	-0.0025	0.1097	0.0215	0.1184	-15.316	-3.2144	-89.7597
5	1.1753	-0.3655	0.6717	1.0032	-0.1664	0.8835	-0.0017	0.0042	0.0577	-0.063	-0.0117	0.012	-0.0399	0.0201	0.0134	0.0623	-0.0245	0.02	0.1331	0.0109	0.119	-11.0237	-12.6167	-84.8736
6	0.4015	0.4326	-0.4297	1.8859	-1.6774	1.9928	-0.1789	-0.1372	0.0518	0.1627	0.0516	-0.199	-0.2113	0.1793	0.1272	0.2335	0.0229	-0.0929	0.2094	-0.0383	0.1579	6.9618	-15.7347	-53.457
7	1.7357	0.0958	-0.9096	0.7168	-0.4076	2.0323	-0.0851	0.039	0.0759	0.197	0.0477	-0.1155	-0.2456	-0.076	0.0375	0.0985	-0.0192	-0.0301	0.1219	-0.0059	0.1271	1.7071	-14.6669	-61.483
8	0.5851	-0.1859	0.139	1.7729	-0.6015	1.3942	-0.0067	0.0468	-0.0252	0.0319	-0.0516	-0.215	0.1508	0.1613	0.0584	0.0501	0.0084	0.0147	0.1435	-0.0018	0.1594	10.5475	-33.9578	-64.3643
9	2.0332	0.3537	-0.3713	4.7096	0.6198	14.2687	-0.1109	-0.0194	0.0217	0.4081	-0.0326	0.1282	0.3285	-0.4196	0.1435	0.0728	-0.0028	0.0319	0.1203	0.0201	0.1341	1.6668	-37.4416	-55.9889
10	0.3319	-0.3872	0.1565	0.77	-0.1487	1.5933	-0.0406	0.065	-0.0074	0.089	0.0034	-0.1701	0.0454	0.1203	0.0372	0.0438	-0.0223	-0.0034	0.1465	0.0087	0.1636	8.1248	-26.6484	-65.4918
11	1.3816	-0.2724	-0.3375	4.4273	0.4939	1.9464	-0.1037	-0.033	0.0463	0.2697	-0.0128	-0.3892	-0.0813	0.3391	0.1165	0.1533	-0.028	-0.1	0.1453	0.0281	0.0824	17.6462	28.539	-135.7428
12	0.8191	-0.5942	-0.2953	1.7593	0.2256	1.9613	0.0363	0.0307	0.1136	0.1309	-0.0459	-0.195	-0.3643	0.1251	0.0097	0.1464	-0.0296	-0.0447	0.1013	0.0064	0.0859	11.7061	36.6032	-140.9607
13	0.4305	0.3085	-0.0951	0.7463	-0.1433	1.4245	0.0394	-0.0585	-0.0125	0.1761	-0.1025	-0.1509	0.0038	0.1304	0.0631	0.1848	-0.0086	-0.0482	0.1313	0.0012	0.1123	11.2175	22.5072	-136.7893
14	1.759	0.1955	-1.2114	5.0249	-2.8491	6.0763	0.1289	-0.0614	-0.0429	0.1207	-0.0879	0.0619	0.3463	0.0562	-0.041	0.2124	-0.0422	-0.0516	0.0757	-0.0339	0.0936	3.3099	8.487	-139.8753
15	0.2689	-0.0399	0.1945	1.3954	-0.595	1.7788	0.0512	0.026	-0.0471	0.1621	-0.057	-0.0125	0.0862	-0.0102	0.0059	0.1615	-0.0008	-0.0177	0.1003	-0.0077	0.0958	7.2545	19.5744	-140.9546
16	2.7678	-0.8469	1.2664	3.2582	-0.4844	1.0176	0.1016	0.4287	-0.0551	-0.367	0.0585	-0.0749	0.4088	0.1683	-0.1601	0.3531	0.0055	-0.0804	0.1721	-0.0449	0.1008	-2.8552	22.6502	-175.7097
17	2.5274	-0.1854	0.1912	1.3147	-0.2406	1.1553	0.1841	0.0592	-0.1769	-0.2203	-0.0301	0.0941	0.3578	0.0219	-0.154	0.192	0.0185	-0.0325	0.0849	-0.0267	0.0858	-1.7249	21.5988	-166.3434
18	1.6064	-0.9641	0.4191	3.524	-0.107	1.8491	0.1298	0.117	0.2627	-0.4076	-0.1316	-0.135	-0.1204	0.12	0.0018	0.0849	0.0202	0.0653	0.1638	0.0177	0.1114	4.1899	44.4865	-174.0543
19	0.4451	0.0341	0.46	1.42	-0.5405	0.9709	0.0857	0.0254	0.0437	-0.0953	-0.0789	-0.0004	0.0746	0.105	-0.0068	0.096	0.0317	0.0373	0.1503	-0.0117	0.1024	3.0395	35.9015	-165.0579
20	14.3924	3.8796	-0.7616	7.7035	-1.5728	0.3244	-0.1807	0.6315	0.1772	-0.4928	0.1996	0.0669	0.1237	-0.0261	-0.0189	0.2496	0.0287	-0.0541	0.1488	0.0085	0.0566	-6.5658	39.1814	-179.2437
21	7.0924	-0.6745	5.5184	3.5476	-0.9879	7.7611	0.2507	-0.1811	-0.6241	0.3411	0.1578	0.3154	0.4263	-0.4677	-0.4085	0.1084	-0.0515	0.0514	0.0962	0.0438	0.2533	-12.1138	-47.9946	-159.6515
22	2.0024	0.6423	-0.552	2.3167	0.2941	2.4204	0.0232	-0.0513	-0.263	0.2535	0.1201	-0.3108	0.3463	0.2193	-0.1433	0.0903	0.025	-0.0027	0.1203	0.0096	0.2427	-0.2533	-41.6201	-160.376
23	0.7191	0.2914	0.7239	2.2814	0.1377	2.3233	-0.0321	0.0127	-0.1023	-0.055	0.0277	0.1513	-0.0349	-0.0536	0.0044	0.0151	-0.0092	0.0397	0.1258	0.0066	0.1727	-11.2568	-33.954	-168.3339
24	0.8746	0.314	0.8029	2.7107	0.407	1.5173	-0.0494	0.0095	-0.0024	-0.0772	0.0405	0.1619	-0.1588	-0.1089	0.0089	0.0385	-0.0069	0.0434	0.1592	0.0054	0.1649	-8.7137	-28.2942	-165.7907
25	9.6178	3.4027	-1.7991	2.6789	-0.3913	2.8581	-0.1267	0.1233	-0.3132	-0.5711	0.0289	0.287	0.3432	-0.0793	0.0978	0.2754	-0.0177	-0.0826	0.1815	-0.026	0.3021	-14.157	-40.0788	-174.6668
26	0.3086	0.3089	-0.3581	2.6944	1.2642	2.332	-0.0585	-0.0207	0.0634	-0.1916	0.1346	-0.2517	-0.5129	0.198	-0.0761	0.3235	-0.0544	-0.0893	0.0893	0.0071	0.1694	5.4456	-1.7398	-150.7967
27	1.6676	-0.5814	-0.3012	2.3497	0.8866	1.3733	-0.1032	0.0675	0.0157	-0.1845	0.0419	-0.0494	-0.4414	0.0273	0.0613	0.1746	-0.0374	-0.025	0.0815	0.021	0.0913	0.8839	-9.0229	-155.3672
28	1.0643	0.3169	0.4412	1.1863	0.9839	2.5472	0.0462	-0.026	-0.1141	0.3622	0.0689	-0.2127	0.061	0.1311	-0.1151	0.1845	-0.0067	-0.0894	0.0801	0.0286	0.1529	10.1316	-18.7486	-139.0792
29	5.1077	-4.8279	-2.6261	14.6841	7.0628	4.5499	0.0329	-0.3497	-0.3816	0.9244	-0.0959	0.3416	0.3565	-0.5877	0.0629	0.3598	-0.0094	-0.0104	0.3338	0.0932	0.0655	1.9634	-15.564	-131.8209
30	0.5622	0.1501	0.5737	1.5869	1.2442	1.7893	-0.0343	0.0513	-0.1292	0.1766	0.1301	-0.2342	-0.1059	0.1586	-0.0958	0.1625	-0.0212	-0.0527	0.1334	0.0126	0.1899	8.3585	-17.3481	-146.561
31	1.9042	-1.8066	-0.6353	3.6683	-3.6989	12.9277	-0.0037	-0.2649	0.1751	0.0933	0.3648	0.2525	-0.6695	-0.5206	-0.3611	0.1364	0.0975	-0.0209	0.1236	-0.0313	0.2654	-20.2915	52.2553	-54.4015
32	2.7995	-0.1891	-0.3086	1.8175	0.2447	0.7301	-0.1193	0.1319	0.1696	-0.2445	0.1069	-0.1361	-0.3091	0.0713	0.0125	0.1902	-0.0148	0.0304	0.1285	0.0148	0.1671	-7.1968	46.9903	-63.3445
33	1.0702	-0.3037	0.3636	1.3008	-0.0018	1.5318	-0.0447	-0.0647	0.088	0.1395	0.0147	0.1023	-0.1449	-0.1312	0.03	0.066	0.0339	0.0357	0.1096	-0.0073	0.1301	-14.536	40.8635	-50.9698
34	0.8116	0.0016	0.2296	1.3767	0.3584	1.3194	0.0018	-0.0906	-0.0298	0.1158	0.0331	-0.0038	0.0398	-0.0903	-0.035	0.0705	0.0188	0.0339	0.1406	0.0027	0.1314	-11.8669	33.3354	-53.5179
35	3.4671	-0.6679	-1.0727	1.9776	0.8725	3.0293	-0.0492	-0.1404	0.2004	0.3618	0.0629	-0.2222	-0.139	0.0711	-0.0137	0.1367	0.0198	-0.0035	0.1114	-0.0064	0.1025	-7.4455	42.3776	-44.2834
36	1.4931	1.4913	0.7124	2.5248	0.6535	1.718	0.07	0.1938	-0.1483	-0.1394	0.1677	-0.3775	0.1904	0.3091	-0.2377	0.0906	0.0549	0.0552	0.1274	-0.0625	0.1605	-3.2955	15.4284	-75.9364
37	1.4792	0.2819	0.2329	2.3798	0.4645	1.9033	0.0781	-0.1127	-0.1018	0.2843	0.0056	-0.0417	0.2425	-0.0213	-0.0837	0.1507	0.0114	-0.0058	0.0983	0.0067	0.1079	-12.8539	12.6161	-66.3645
38	1.0521	0.3702	0.9395	1.3838	1.0546	2.3596	-0.0039	0.0744	0.0502	-0.4553	0.0088	0.0636	-0.3158	-0.0275	-0.005	0.2238	0.0256	0.0048	0.0871	0.03	0.0806	-16.2586	25.3694	-85.8968
39	5.5088	5.7814	-0.0501	14.2213	0.6788	0.0927	0.1042	-0.285	0.0409	-0.4162	-0.1579	0.604	-0.0918	-0.0963	0.0538	0.1707	0.1447	-0.0777	0.4929	0.041	0.1903	-26.4424	20.4144	-85.1984
40	0.3504	0.3549	0.5042	1.7438	0.9024	1.3722	-0.0064	0.0373	0.0211	-0.2971	0.0773	-0.0302	-0.103	0.1064	-0.071	0.1332	0.0105	0.0331	0.1283	0.003	0.0983	-11.7373	24.1169	-79.5537
41	0.3097	0.4169	0.3572	4.0201	-1.075	1.1227	0.0981	0.0118	-0.1173	0.489	-0.1352	-0.5503	0.0129	0.0947	0.0371	0.2877	0.0615	-0.1194	0.1325	0.002	0.1929	-10.6002	-12.2373	-181.7832
42	1.2164	0.7769	-1.6966	6.5364	-0.4765	2.435	-0.0365	-0.1599	-0.0082	-0.0924	0.1358	-0.7794	0.0345	0.2856	-0.0993	0.004	0.0237	-0.0001	0.2682	-0.053	0.3634	-0.7747	-3.6528	-197.8021
43	0.4377	0.0213	0.117	2.4627	0.4186	1.7689	0.0403	0.0084	-0.0597	0.4059	0.0604	-0.2081	0.1302	0.0498	-0.1008	0.1179	0.0366	-0.0481	0.0907	0.0051	0.0956	-15.8969	-8.6362	-189.1171
44	0.185	0.0289	0.2191	2.5998	0.006	0.9912	0.031	0.0651	-0.052	0.0329	0.0774	-0.1106	0.0891	-0.0287	-0.1084	0.0823	0.0152	-0.0109	0.1381	-0.0131	0.1268	-18.2883	-6.7607	-198.513
45	8.0455	4.2771	-6.7841	2.3033	-3.4203	6.9148	-0.0205	-0.0866	-0.5827	0.0953	0.0008	-0.3881	0.7304	0.3525	0.0196	0.4397	0.155	-0.2621	0.0977	-0.0977	0.2667	-16.3267	-22.3926	-192.178
46	1.2317	-1.5068	0.084	2.6516	1.104	1.9036	0.0951	0.1625	0.2011	-0.3827	-0.1121	-0.2061	-0.2853	0.1653	0.0169	0.244	-0.0009	0.0136	0.1558	0.0398	0.105	-25.1147	24.7595	-209.7104
47	2.5308	-1.2311	-0.7654	6.1261	0.3493	0.2361	0.0707	0.1643	0.2062	-0.3834	0.0061	-0.6318	-0.03	-0.0181	-0.0768	0.0857	-0.0352	0.1261	0.2637	-0.0036	0.2459	-6.9034	18.6952	-206.4831
48	0.7346	-0.0358	0.4467	1.8119	0.1954	1.1433	0.0191	0.0201	-0.0262	-0.075	0.0002	-0.0265	-0.083	-0.0169	-0.0194	0.0729	0.0102	0.031	0.1281	0.0072	0.0871	-23.6224	20.5697	-198.7988
49	9.3581	-3.4388	1.5364	7.9709	-1.1226	3.0838	-0.0138	-0.032	-0.1459	0.2206	-0.0627	0.307	-0.0142	-0.259	0.0765	0.1162	0.0205	0.0504	0.1501	-0.0289	0.0511	-28.5884	28.5086	-186.1799
50	0.7828	-0.4523	0.4783	1.9248	0.294	0.7871	-0.0515	0.0215	0.0245	0.0152	0.0474	-0.2382	-0.1633	0.0674	0.0041	0.0944	-0.0126	0.023	0.1428	0.0013	0.1282	-17.3662	21.7868	-195.7178
51	0.517	1.2209	-0.2346	4.803	0.9087	7.4822	-0.0334	-0.1859	-0.1309	0.4722	0.0431	-0.4671	0.6242	0.5095	-0.0098	0.3476	0.1041	-0.1281	0.2033	0.0446	0.1584	24.6953	41.9434	-94.1301
52	1.6335	-0.5197	-1.5927	1.8222	1.2225	5.0485	0.0248	-0.0348	0.1532	0.1965	0.1322	-0.4841	0.1423	0.4517	-0.1569	0.1232	0.0116	-0.0623	0.1212	-0.0009	0.1829	28.9353	49.6318	-106.1677
53	0.6629	0.1655	0.4878	2.1462	0.2224	1.2063	0.1053	-0.1659	-0.0667	0.4037	0.002	-0.0893	0.2229	-0.1312	-0.1073	0.2549	-0.0217	-0.0502	0.096	0.0322	0.0496	17.6778	43.6432	-97.3701
54	0.2889	0.0176	0.3405	2.9505	0.2752	1.1547	0.0945	-0.0197	-0.0481	0.0561	-0.0226	0.1064	0.2297	-0.1044	-0.0719	0.2184	-0.0235	-0.0512	0.0964	0.0196	0.0814	13.752	39.5517	-110.8659
55	1.976	0.046	0.2357	1.9489	-0.268	1.9065	0.2328	-0.0417	-0.1863	0.0855	-0.0853	-0.3071	0.4521	0.2293	-0.1475	0.3269	0.0218	-0.1046	0.0474	0.0075	0.112	21.2066	31.4398	-106.7836
56	3.2777	-1.9816	2.0733	15.8221	19.9776	32.997	0.4279	-0.9182	0.3376	-0.8663	-0.2986	0.2566	-0.0488	-1.5489	-0.1292	0.4658	0.0409	-0.3766	0.375	-0.2394	1.0203	-1.6729	71.4244	-126.2386
57	12.3037	3.384	-0.7343	6.1092	-0.9067	3.9603	-0.1962	0.5776	0.6316	-0.8715	0.1073	0.2353	-0.2664	0.1909	0.0889	0.4641	-0.0047	-0.1098	0.0602	0.0348	0.0583	9.3431	64.6927	-132.6023
58	0.6889	0.0604	0.401	2.1666	0.3574	1.4726	-0.1154	0.0307	0.0256	-0.4282	-0.0113	0.1604	-0.2307	-0.0687	0.1267	0.2201	0.0174	-0.095	0.0493	0.0075	0.0535	9.4175	65.8665	-121.3817
59	0.3148	-0.1922	0.5336	2.7574	0.2449	1.3142	-0.128	-0.0829	0.0506	-0.1178	0.0163	0.0944	-0.2241	-0.076	0.1117	0.2032	0.0138	-0.0686	0.0943	-0.0045	0.099	12.4214	68.0847	-113.2186
60	8.1001	0.036	-2.9821	0.7302	-2.1264	7.2231	-0.1389	0.295	0.5797	0.1702	0.1257	-0.0585	-0.4951	-0.4282	0.0133	0.4464	0.1358	-0.2157	0.1085	0.001	0.1767	3.075	81.0472	-120.7154

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	23 - 29
2	X-RAY DIFFRACTION	2	A	30 - 74
3	X-RAY DIFFRACTION	3	A	75 - 113
4	X-RAY DIFFRACTION	4	A	114 - 146
5	X-RAY DIFFRACTION	5	A	147 - 230
6	X-RAY DIFFRACTION	6	B	23 - 43
7	X-RAY DIFFRACTION	7	B	44 - 113
8	X-RAY DIFFRACTION	8	B	114 - 159
9	X-RAY DIFFRACTION	9	B	160 - 172
10	X-RAY DIFFRACTION	10	B	173 - 230
11	X-RAY DIFFRACTION	11	C	23 - 51
12	X-RAY DIFFRACTION	12	C	52 - 96
13	X-RAY DIFFRACTION	13	C	97 - 132
14	X-RAY DIFFRACTION	14	C	133 - 149
15	X-RAY DIFFRACTION	15	C	150 - 230
16	X-RAY DIFFRACTION	16	D	23 - 44
17	X-RAY DIFFRACTION	17	D	45 - 113
18	X-RAY DIFFRACTION	18	D	114 - 146
19	X-RAY DIFFRACTION	19	D	147 - 222
20	X-RAY DIFFRACTION	20	D	223 - 230
21	X-RAY DIFFRACTION	21	E	23 - 34
22	X-RAY DIFFRACTION	22	E	35 - 90
23	X-RAY DIFFRACTION	23	E	91 - 146
24	X-RAY DIFFRACTION	24	E	147 - 215
25	X-RAY DIFFRACTION	25	E	216 - 230
26	X-RAY DIFFRACTION	26	F	23 - 43
27	X-RAY DIFFRACTION	27	F	44 - 113
28	X-RAY DIFFRACTION	28	F	114 - 164
29	X-RAY DIFFRACTION	29	F	165 - 172
30	X-RAY DIFFRACTION	30	F	173 - 230
31	X-RAY DIFFRACTION	31	G	23 - 35
32	X-RAY DIFFRACTION	32	G	36 - 78
33	X-RAY DIFFRACTION	33	G	79 - 145
34	X-RAY DIFFRACTION	34	G	146 - 210
35	X-RAY DIFFRACTION	35	G	211 - 230
36	X-RAY DIFFRACTION	36	H	23 - 60
37	X-RAY DIFFRACTION	37	H	61 - 113
38	X-RAY DIFFRACTION	38	H	114 - 164
39	X-RAY DIFFRACTION	39	H	165 - 172
40	X-RAY DIFFRACTION	40	H	173 - 230
41	X-RAY DIFFRACTION	41	I	23 - 41
42	X-RAY DIFFRACTION	42	I	42 - 59
43	X-RAY DIFFRACTION	43	I	60 - 145
44	X-RAY DIFFRACTION	44	I	146 - 219
45	X-RAY DIFFRACTION	45	I	220 - 230
46	X-RAY DIFFRACTION	46	J	23 - 43
47	X-RAY DIFFRACTION	47	J	44 - 58
48	X-RAY DIFFRACTION	48	J	59 - 164
49	X-RAY DIFFRACTION	49	J	165 - 172
50	X-RAY DIFFRACTION	50	J	173 - 230
51	X-RAY DIFFRACTION	51	K	23 - 43
52	X-RAY DIFFRACTION	52	K	44 - 70
53	X-RAY DIFFRACTION	53	K	71 - 129
54	X-RAY DIFFRACTION	54	K	130 - 209
55	X-RAY DIFFRACTION	55	K	210 - 230
56	X-RAY DIFFRACTION	56	L	23 - 29
57	X-RAY DIFFRACTION	57	L	30 - 43
58	X-RAY DIFFRACTION	58	L	44 - 145
59	X-RAY DIFFRACTION	59	L	146 - 222
60	X-RAY DIFFRACTION	60	L	223 - 230

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