PDB-4bnm: Crystal structure of S. aureus FabI in complex with NADP and 5-he...

ID or keywords:

Entry

Database: PDB / ID: 4bnm

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(2-methylphenoxy)phenol

Components

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS / SAFABI

Function / homology

Function and homology information

: / enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / enoyl-[acyl-carrier-protein] reductase (NADPH) activity / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function

Biological species

STAPHYLOCOCCUS AUREUS SUBSP. AUREUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.35 Å

Authors

Schiebel, J. / Chang, A. / Bommineni, G.R. / Tonge, P.J. / Kisker, C.

Citation

Journal: Biochemistry / Year: 2013
Title: Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Authors: Chang, A. / Schiebel, J. / Yu, W. / Bommineni, G.R. / Pan, P. / Baxter, M.V. / Khanna, A. / Sotriffer, C.A. / Kisker, C.F. / Tonge, P.J.

History

Deposition	May 15, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 5, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 3, 2013	Group: Database references
Revision 1.2	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 / 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 / _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	4bnm.cif.gz	822.7 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bnm ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bnm	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bngC 4bnhC 4bniC 4bnjC 4bnkC 4bnlC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bni-2 4bnf-1 6tbb-2 4bnj-2 4ali-2 4bnh-1 4bng-1 4bni-1 6tbb-1 6yur-1 4d44-2 4alj-2 4d44-1 6yur-3 4bnl-1 2qio-d 4d42-2 4all-d 4cuz-2 4d42-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#90 - Jun 2007 Fatty Acid Synthase similarity (2) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

258 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

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

2

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

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

Unit cell

Length a, b, c (Å)	89.110, 94.800, 94.570
Angle α, β, γ (deg.)	98.02, 112.18, 97.44
Int Tables number	1
Space group name H-M	P1

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS SUBSP. AUREUS (bacteria) Strain: N315 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10
#2: Chemical	ChemComp-TCU / 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL / 2-(O-TOLYLOXY)-5-HEXYLPHENOL Mass: 284.393 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₉H₂₄O₂
#3: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1116 / 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: 2.89 Å³/Da / Density % sol: 57.4 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Sep 27, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.35→46.4 Å / Num. obs: 113028 / % possible obs: 97.6 % / Observed criterion σ(I): 6 / Redundancy: 2 % / R_merge(I) obs: 0.09 / Net I/σ(I): 6.1
Reflection shell	Resolution: 2.35→2.48 Å / Redundancy: 2 % / R_merge(I) obs: 0.35 / Mean I/σ(I) obs: 2 / % possible all: 96.9

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
iMOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.35→46.38 Å / Cor.coef. F_o:F_c: 0.966 / Cor.coef. F_o:F_c free: 0.929 / SU B: 13.11 / SU ML: 0.147 / Cross valid method: THROUGHOUT / ESU R: 0.248 / ESU R Free: 0.207 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21188	5716	5.1 %	RANDOM
R_work	0.14835	-	-	-
obs	0.15154	107312	97.58 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 30.529 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.47 Å²	-0.21 Å²	1.05 Å²
2-	-	-2.14 Å²	-2.49 Å²
3-	-	-	-0.28 Å²

Refinement step

Cycle: LAST / Resolution: 2.35→46.38 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15675	0	602	1116	17393

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	16795
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.694	2.009	22751
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.974	5	2098
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.502	24.96	750
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.141	15	2926
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.442	15	97
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	2550
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	12529
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.171	1.5	10215
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.966	2	16370
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.627	3	6580
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.389	4.5	6358
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.35→2.411 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.291	408	-
R_work	0.229	7879	-
obs	-	-	96.83 %

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	3.2637	1.0541	-2.0749	2.3162	1.1267	5.2296	-0.0194	0.2649	0.0859	-0.1775	-0.1092	0.1637	-0.3275	-0.1751	0.1287	0.2088	0.0494	-0.0759	0.0755	0.0134	0.1329	-35.2634	3.9023	20.1712
2	3.6209	1.9542	0.5167	5.5476	-0.2631	2.9012	-0.2335	0.1661	0.3998	-0.668	0.0207	0.4538	-0.5756	-0.1592	0.2128	0.2493	0.0609	-0.0905	0.0638	0.0383	0.135	-34.654	12.4663	18.9279
3	1.0705	-0.329	-0.4938	1.6393	-0.128	1.52	-0.0063	-0.0725	0.203	-0.0233	-0.0491	0.0833	-0.339	-0.082	0.0553	0.1999	0.0097	-0.0304	0.0882	0.0083	0.1292	-30.2231	10.4914	32.4664
4	1.587	-0.0275	0.0613	1.0359	-0.07	0.723	0.0463	0.0451	0.0394	-0.0441	-0.0491	0.0746	-0.148	-0.0792	0.0028	0.1433	-0.0153	0.0006	0.0958	0.014	0.1116	-24.3441	1.4687	36.902
5	1.2645	0.0499	-0.4609	1.573	0.5002	1.2411	-0.1143	-0.01	-0.0879	0.0335	0.0081	0.0714	-0.0416	-0.0695	0.1061	0.1304	-0.0086	-0.0149	0.1138	0.0268	0.1004	-27.8176	-4.5167	35.4905
6	3.3504	0.1774	-1.127	8.6128	5.2459	5.1454	0.0191	0.3146	0.1469	-0.5653	0.2369	-0.9545	-0.3012	0.3975	-0.2559	0.1588	-0.0665	0.0573	0.33	0.0735	0.2185	-13.6345	-4.5579	18.9003
7	0.8688	0.5776	0.052	1.1404	0.2943	1.7001	0.0092	0.0654	-0.0095	-0.1315	-0.0203	0.0805	-0.0504	-0.0389	0.0112	0.0905	-0.0191	-0.0206	0.1012	0.0136	0.1372	-29.2937	-11.0167	23.2292
8	2.455	-1.2248	-1.9513	2.1809	0.8392	4.3721	-0.2742	-0.3108	-0.2062	0.3839	0.2714	-0.06	0.3291	0.2861	0.0028	0.2308	0.0401	-0.0422	0.1437	-0.0123	0.0594	-5.7198	-12.4262	61.6374
9	3.1139	-1.3096	-0.3736	3.712	1.5049	2.2517	-0.13	-0.289	0.0705	0.7527	0.1851	-0.269	0.1697	0.4093	-0.0552	0.2111	0.0446	-0.0778	0.2054	-0.035	0.0538	-3.9799	-6.0914	67.1375
10	1.8142	-0.9692	-0.5028	1.8839	1.0108	2.3485	-0.0487	-0.125	0.1098	0.229	0.1143	-0.2019	-0.2047	0.161	-0.0656	0.1866	-0.0213	-0.0155	0.1417	-0.013	0.0515	-7.6302	0.6014	55.2524
11	1.7946	-0.4169	0.1034	1.3629	0.5735	0.8302	0.0429	-0.0338	0.0581	0.0347	0.0427	-0.0873	-0.1239	0.0561	-0.0857	0.1504	-0.0174	0.0203	0.1116	0.0177	0.0633	-15.261	-2.912	47.3148
12	0.8271	-0.5665	-0.4773	0.5221	0.2898	2.0045	-0.0558	-0.0425	-0.02	0.0814	0.0386	-0.0084	0.0585	0.0325	0.0172	0.1453	-0.0109	0.0096	0.1056	0.0239	0.11	-14.2535	-9.4427	45.3148
13	3.4204	4.3036	-0.2561	13.3239	1.342	1.7289	0.1719	-0.0712	0.219	1.091	-0.2127	0.8376	0.1308	-0.2206	0.0408	0.309	0.0102	0.1482	0.2055	0.0207	0.0952	-29.0686	-14.1917	60.3177
14	0.9294	0.9165	-0.6991	2.1813	0.5762	1.7941	0.0311	-0.0583	0.0032	0.2166	-0.0256	0.0114	0.1112	0.0626	-0.0055	0.1777	0.0492	0.0048	0.1087	0.045	0.1137	-15.5181	-21.2765	52.1904
15	3.1368	0.6765	-0.3255	1.8121	0.9177	2.9677	0.0187	-0.0351	-0.3988	0.4642	0.1332	-0.3266	0.0845	0.2359	-0.1519	0.223	0.092	-0.0855	0.109	0.0238	0.193	-2.4365	-38.8124	46.3495
16	3.5528	-0.6675	-0.521	2.5212	3.0437	4.1184	-0.1307	-0.1393	-0.2847	0.2658	0.2597	-0.2908	0.1607	0.256	-0.129	0.2603	0.0912	-0.0834	0.0895	0.0149	0.3088	0.0359	-47.0777	44.4882
17	1.6059	-0.3026	-0.2093	0.7982	0.3947	0.8457	-0.0104	-0.0617	-0.4206	0.1886	0.1454	0.0117	0.3417	-0.0102	-0.135	0.2594	0.0109	-0.0085	0.0519	0.0085	0.2227	-13.9111	-46.4568	40.4211
18	0.6991	-0.2648	0.5066	1.2985	0.2699	1.9017	-0.0736	0.0025	-0.1669	0.157	-0.0313	-0.0331	0.2428	-0.0618	0.1049	0.1212	0.0102	0.0413	0.0569	0.0305	0.1776	-19.7108	-37.5435	36.1851
19	1.6536	-0.31	-0.4151	0.8658	1.4154	2.3237	-0.1342	0.0241	-0.176	0.1466	0.0078	0.074	0.2498	0.0312	0.1263	0.1595	0.0029	0.0276	0.0767	0.0453	0.1886	-18.917	-31.7859	40.2045
20	2.0705	3.4915	1.428	9.8307	-0.0698	6.6	-0.1813	0.4207	-0.1429	-1.1206	0.3441	-0.3552	-0.0249	0.5848	-0.1627	0.2242	0.0113	0.0758	0.366	-0.0755	0.2339	-2.9941	-27.3594	25.951
21	1.5044	0.6931	-1.3857	2.6234	0.0962	2.3559	0.0742	-0.0465	-0.1446	0.142	0.0255	-0.0602	0.0403	0.1079	-0.0997	0.0772	0.0172	-0.0188	0.1136	-0.0124	0.1029	-7.4281	-24.0752	42.2237
22	1.6843	-0.5758	-0.5936	5.1425	-0.8248	4.9674	0.0397	0.1391	-0.1622	-0.3096	-0.0652	0.5319	0.1073	-0.5243	0.0255	0.0507	-0.0542	-0.0579	0.1985	-0.0755	0.2775	-47.0247	-24.6013	20.4494
23	4.8717	0.3557	0.147	7.622	0.944	1.2798	-0.0285	0.2948	-0.1832	-0.4146	-0.1849	0.7636	0.1707	-0.2473	0.2134	0.1036	-0.0578	-0.0695	0.2427	-0.1345	0.2444	-51.5444	-31.8559	17.6334
24	1.9556	0.1116	0.7654	0.7132	-0.4044	4.2036	0.0868	0.1289	-0.2762	-0.1291	-0.0355	0.1994	0.3184	-0.2006	-0.0513	0.0769	-0.0463	-0.0215	0.0882	-0.0816	0.2396	-38.6589	-36.8581	20.3698
25	0.8413	-0.135	1.132	1.4473	-0.3825	2.6934	0.003	0.0735	-0.1275	-0.0045	-0.0814	0.2506	0.1207	-0.0264	0.0784	0.0415	-0.0446	0.0191	0.077	-0.0186	0.2168	-31.0411	-33.3494	27.9441
26	1.813	0.3283	-0.6688	1.1733	-0.136	2.3055	-0.0204	0.0732	-0.1908	0.005	-0.1433	0.0261	-0.036	-0.1064	0.1637	0.0705	-0.0362	0.0277	0.0744	-0.0127	0.1842	-29.9359	-26.634	27.9333
27	1.7992	-0.6962	0.6908	10.5984	4.6554	6.1456	0.1203	-0.0694	-0.2872	1.2126	0.0023	0.3741	0.4611	-0.7293	-0.1226	0.2482	-0.0522	0.116	0.3565	0.0631	0.3356	-44.8988	-26.1227	43.4254
28	1.6449	0.0516	-0.7191	1.7024	-0.8637	0.9267	-0.1023	-0.0173	-0.1149	-0.05	0.0629	0.1849	0.0251	-0.1077	0.0393	0.1029	-0.0153	-0.0174	0.1401	-0.0139	0.1793	-38.403	-16.1434	30.8684
29	2.9796	-0.0999	-0.3495	4.4908	-0.1817	1.3688	-0.1244	-0.2377	-0.2869	0.3577	0.1282	-0.1585	0.2861	0.2396	-0.0038	0.1141	0.0654	-0.0323	0.2151	0.0747	0.0845	9.589	19.249	31.8323
30	6.7743	-1.0433	0.1056	4.2807	0.5387	2.1179	-0.2025	-0.7085	-0.467	0.4868	0.2457	-0.02	0.1808	0.2106	-0.0433	0.2093	0.0598	0.0119	0.2146	0.1197	0.0859	5.9144	15.5446	38.7893
31	0.9212	-0.163	-0.2504	2.1973	-0.09	1.5769	-0.0695	-0.3524	-0.0422	0.2676	0.0696	0.1217	-0.0275	-0.0974	-0.0001	0.1175	0.029	0.0249	0.1864	0.0656	0.0975	-3.8495	25.1544	34.2869
32	2.0147	0.109	0.2882	0.4489	-0.092	0.8826	-0.0749	-0.1424	0.0127	0.1371	0.0501	0.0323	0.0346	0.0614	0.0249	0.119	0.0133	-0.0017	0.1013	0.0504	0.1214	-5.9358	28.4384	23.2311
33	1.168	0.2148	-0.1301	1.6894	-0.436	0.4005	-0.0874	-0.026	0.0539	0.041	0.1087	0.0119	-0.0395	0.0241	-0.0213	0.1183	-0.0031	0.0092	0.1133	0.0188	0.1129	-0.1605	30.1972	19.9681
34	6.8262	-0.9736	-4.1128	5.9539	4.5191	10.0349	-0.3028	0.5358	-0.6069	0.1815	0.0179	0.1629	0.7078	-0.8112	0.2848	0.1371	-0.0416	-0.0803	0.1292	-0.0143	0.3671	-1.0584	9.6157	13.0632
35	1.9462	-0.4092	-1.0017	1.3677	0.5191	0.595	-0.0572	-0.0939	-0.0785	0.0058	0.0562	-0.0553	0.0161	0.0754	0.001	0.1079	0.0009	-0.0353	0.1539	0.0191	0.1563	10.5061	22.1682	15.9657
36	1.5438	0.2085	-1.4706	3.6865	-0.2814	2.6109	-0.0613	0.3096	0.1271	-0.0492	0.1078	0.1975	-0.2903	-0.1992	-0.0466	0.1527	0.0409	-0.0436	0.2051	0.0347	0.1582	-26.2012	44.253	0.3373
37	1.102	-0.7328	0.8151	1.7492	0.6751	8.4822	0.1101	0.034	0.1738	-0.2135	0.0765	0.2665	-0.6636	-0.4761	-0.1866	0.1091	0.1043	0.0022	0.1843	0.0226	0.2568	-33.1346	46.4042	4.8841
38	1.4086	-0.5401	-0.1932	1.4424	0.7917	1.6905	0.0104	-0.0148	-0.1029	0.0827	0.0373	0.1101	-0.1165	-0.2728	-0.0477	0.137	0.0227	0.0069	0.1484	0.0168	0.1554	-27.5987	36.1576	12.4554
39	0.9949	0.0349	0.3044	0.2061	0.3292	1.1029	-0.0287	0.028	-0.0791	0.0499	0.0292	0.0566	-0.0101	-0.1052	-0.0005	0.0942	0.023	-0.0238	0.1248	0.0109	0.1551	-16.2029	34.0383	14.1854
40	0.701	-0.5206	0.2043	1.6848	0.4057	1.1762	-0.0455	0.0543	0.0089	0.0098	0.0462	0.116	-0.1118	-0.0341	-0.0006	0.093	-0.0077	0.0052	0.125	0.0259	0.138	-12.834	33.3363	8.1806
41	8.7141	2.8899	-3.8709	1.4858	-0.5328	6.7362	0.4752	-0.4765	0.4807	0.2295	-0.1367	-0.0612	-1.1088	0.4375	-0.3385	0.3541	-0.0194	-0.0117	0.0804	-0.0146	0.2327	-8.0393	54.4076	11.6515
42	1.1895	0.2824	-0.6152	2.4838	0.7189	1.2448	0.0825	0.1252	0.1072	-0.0361	-0.016	0.0449	-0.2049	-0.0488	-0.0665	0.1533	0.0095	-0.0238	0.1059	0.055	0.0882	-9.973	42.9648	-1.3182
43	3.9604	-0.1937	-1.989	0.951	1.0401	1.945	0.0045	0.5342	-0.02	-0.1038	-0.0198	0.032	-0.12	-0.2329	0.0153	0.2032	0.0341	-0.0589	0.3136	0.0138	0.101	-7.8647	36.3218	-22.7515
44	5.9311	-2.2439	-2.6609	3.058	2.8548	3.0142	0.0018	0.4623	-0.0452	-0.3795	-0.0231	0.0262	-0.2927	-0.3823	0.0213	0.2119	-0.0191	-0.0154	0.3748	0.0084	0.0049	-4.8965	35.882	-30.614
45	1.047	-0.044	0.3135	1.6451	-1.1075	2.2135	0.0181	0.3686	0.1163	-0.2155	-0.1414	-0.1276	-0.1704	0.1466	0.1233	0.1424	0.0007	0.0043	0.2344	0.0182	0.0706	7.0025	38.5408	-22.7547
46	1.1199	-0.6654	0.111	0.9915	-0.4079	1.057	-0.0397	0.1956	0.0817	0.003	0.071	-0.1009	-0.1634	0.0294	-0.0313	0.1524	-0.0364	0.0004	0.1511	0.0054	0.0919	9.2018	35.4836	-12.1269
47	0.8606	-0.066	-0.0588	0.2946	0.5314	0.9712	0.0203	0.1538	0.0051	-0.0954	0.0282	-0.0184	-0.1497	0.035	-0.0486	0.1601	-0.0418	0.0109	0.1375	0.0398	0.1269	3.8916	37.1473	-7.8074
48	11.8515	-0.7357	-6.638	2.9024	-1.5987	7.2818	-0.5482	0.0432	-0.7621	-0.1769	0.1706	-0.1971	0.8177	0.1824	0.3776	0.2101	-0.0274	-0.0216	0.1437	-0.1019	0.242	-1.9113	16.393	-11.9145
49	2.2497	0.7054	-0.3177	0.229	-0.0142	1.3932	-0.0684	0.2382	-0.0186	-0.0157	0.0722	0.0052	-0.0248	-0.0336	-0.0038	0.1097	0.0201	-0.0353	0.1562	-0.0157	0.1102	-9.0788	31.4432	-7.5528
50	1.7314	-0.8998	-0.6229	2.3752	0.6673	3.9534	-0.0631	-0.1753	-0.0458	0.0809	0.2005	-0.2878	0.0391	0.4031	-0.1374	0.0338	-0.0391	-0.0547	0.2678	-0.0126	0.2015	30.9589	31.6478	13.9103
51	3.2461	0.2325	-0.7696	1.411	-0.0546	4.139	0.0928	-0.1037	0.0081	0.1215	-0.0583	-0.3144	-0.0123	0.7189	-0.0345	0.0306	-0.0138	-0.0781	0.2929	-0.0474	0.2559	38.8669	33.2066	10.3943
52	2.4705	-1.2868	0.9717	1.8129	-0.4799	1.662	0.0503	0.2545	0.0302	-0.0111	-0.065	-0.1559	-0.0519	0.3615	0.0148	0.0328	-0.0721	0.0171	0.2348	-0.0399	0.1402	30.8587	30.6107	-0.9207
53	1.633	-0.7898	0.153	0.9423	-0.639	1.6629	0.001	0.0683	0.0292	-0.0159	0.0644	-0.0906	-0.0906	0.2296	-0.0655	0.0582	-0.065	-0.0058	0.161	-0.0147	0.1306	19.73	32.7373	-2.2701
54	0.9933	1.4989	-0.0631	3.2396	0.3822	1.118	-0.0245	0.0587	0.0581	0.0791	-0.0236	0.1004	0.038	-0.0388	0.0481	0.0487	-0.0109	-0.0047	0.155	-0.0052	0.1162	15.7793	30.3051	2.8582
55	0.2073	-0.073	0.5979	2.9437	-2.3293	3.3442	-0.1985	0.0103	0.005	0.5358	0.3424	-0.0688	-0.9204	-0.2557	-0.144	0.4605	-0.011	-0.0211	0.3383	-0.0049	0.5559	18.0235	50.5747	10.4224
56	1.2584	0.4759	0.2441	0.2112	-0.0352	1.4767	-0.0179	-0.0482	0.0465	-0.0106	0.0498	0.0017	-0.0702	0.0961	-0.032	0.1062	-0.031	-0.0193	0.2347	-0.034	0.1578	15.236	34.1839	15.9916

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 29
2	X-RAY DIFFRACTION	2	A	30 - 61
3	X-RAY DIFFRACTION	3	A	62 - 104
4	X-RAY DIFFRACTION	4	A	105 - 154
5	X-RAY DIFFRACTION	5	A	155 - 193
6	X-RAY DIFFRACTION	6	A	194 - 214
7	X-RAY DIFFRACTION	7	A	215 - 256
8	X-RAY DIFFRACTION	8	B	3 - 29
9	X-RAY DIFFRACTION	9	B	30 - 61
10	X-RAY DIFFRACTION	10	B	62 - 104
11	X-RAY DIFFRACTION	11	B	105 - 154
12	X-RAY DIFFRACTION	12	B	155 - 193
13	X-RAY DIFFRACTION	13	B	194 - 214
14	X-RAY DIFFRACTION	14	B	215 - 256
15	X-RAY DIFFRACTION	15	C	3 - 29
16	X-RAY DIFFRACTION	16	C	30 - 61
17	X-RAY DIFFRACTION	17	C	62 - 104
18	X-RAY DIFFRACTION	18	C	105 - 154
19	X-RAY DIFFRACTION	19	C	155 - 193
20	X-RAY DIFFRACTION	20	C	194 - 214
21	X-RAY DIFFRACTION	21	C	215 - 256
22	X-RAY DIFFRACTION	22	D	3 - 29
23	X-RAY DIFFRACTION	23	D	30 - 61
24	X-RAY DIFFRACTION	24	D	62 - 104
25	X-RAY DIFFRACTION	25	D	105 - 154
26	X-RAY DIFFRACTION	26	D	155 - 193
27	X-RAY DIFFRACTION	27	D	194 - 214
28	X-RAY DIFFRACTION	28	D	215 - 256
29	X-RAY DIFFRACTION	29	E	3 - 29
30	X-RAY DIFFRACTION	30	E	30 - 61
31	X-RAY DIFFRACTION	31	E	62 - 104
32	X-RAY DIFFRACTION	32	E	105 - 154
33	X-RAY DIFFRACTION	33	E	155 - 193
34	X-RAY DIFFRACTION	34	E	194 - 214
35	X-RAY DIFFRACTION	35	E	215 - 256
36	X-RAY DIFFRACTION	36	F	3 - 29
37	X-RAY DIFFRACTION	37	F	30 - 61
38	X-RAY DIFFRACTION	38	F	62 - 104
39	X-RAY DIFFRACTION	39	F	105 - 154
40	X-RAY DIFFRACTION	40	F	155 - 193
41	X-RAY DIFFRACTION	41	F	194 - 214
42	X-RAY DIFFRACTION	42	F	215 - 256
43	X-RAY DIFFRACTION	43	G	3 - 29
44	X-RAY DIFFRACTION	44	G	30 - 61
45	X-RAY DIFFRACTION	45	G	62 - 104
46	X-RAY DIFFRACTION	46	G	105 - 154
47	X-RAY DIFFRACTION	47	G	155 - 193
48	X-RAY DIFFRACTION	48	G	194 - 214
49	X-RAY DIFFRACTION	49	G	215 - 256
50	X-RAY DIFFRACTION	50	H	3 - 29
51	X-RAY DIFFRACTION	51	H	30 - 61
52	X-RAY DIFFRACTION	52	H	62 - 104
53	X-RAY DIFFRACTION	53	H	105 - 154
54	X-RAY DIFFRACTION	54	H	155 - 193
55	X-RAY DIFFRACTION	55	H	194 - 214
56	X-RAY DIFFRACTION	56	H	215 - 256

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