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

ID or keywords:

Entry

Database: PDB / ID: 4bnj

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-methyl- 2-phenoxyphenol

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 (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: 2.4 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	4bnj.cif.gz	831.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4bnj.ent.gz	697.4 KB	Display	PDB format
PDBx/mmJSON format	4bnj.json.gz		Tree view	PDBx/mmJSON format
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Validation report

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

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Related structure data

Related structure data	4bnfC 4bngC 4bnhC 4bniC 4bnkC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6tbb-1 4ali-2 4bni-2 6yur-1 4bng-1 4ali-1 4alk-2 4d45-2 4alk-1 4cv0-d 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	#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

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)

2

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

Unit cell

Length a, b, c (Å)	89.860, 94.520, 94.830
Angle α, β, γ (deg.)	98.17, 111.87, 97.33
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 / Plasmid: PETM-11 / 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-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-MJ5 / 5-methyl-2-phenoxyphenol Mass: 200.233 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₃H₁₂O₂
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID / Glutamic acid Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 781 / 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: 2.92 Å³/Da / Density % sol: 58 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 35% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9763
Detector	Date: Sep 8, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2.4→50 Å / Num. obs: 107887 / % possible obs: 98 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / R_merge(I) obs: 0.01 / Net I/σ(I): 8.7
Reflection shell	Resolution: 2.4→2.5 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.57 / Mean I/σ(I) obs: 2.3 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.4→49.29 Å / Cor.coef. F_o:F_c: 0.973 / Cor.coef. F_o:F_c free: 0.949 / SU B: 12.401 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.251 / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19171	5485	5.1 %	RANDOM
R_work	0.13797	-	-	-
obs	0.14067	102398	98.16 %	-

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: 49.538 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.67 Å²	-0.47 Å²	0.36 Å²
2-	-	-2.3 Å²	-1.1 Å²
3-	-	-	-0.54 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→49.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15696	0	603	781	17080

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	17062
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.677	2.008	23114
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.804	5	2136
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.157	24.844	768
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.821	15	2986
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.964	15	106
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	2590
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	12786
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	1.25	1.5	10398
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.155	2	16662
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.916	3	6664
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.054	4.5	6428
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: 2.4→2.462 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.262	440	-
R_work	0.204	7414	-
obs	-	-	96.93 %

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	3.9947	1.3261	-1.2287	4.247	0.1782	2.0724	-0.0811	-0.416	-0.2762	0.3432	0.2067	-0.226	0.2606	0.3677	-0.1256	0.0896	0.0569	-0.0522	0.1953	0.0501	0.0904	12.5634	32.5524	20.1127
2	5.63	0.7773	-0.6201	2.8745	-0.3998	3.6661	-0.1628	-0.6944	-0.3134	0.3794	0.0066	-0.0789	0.2338	0.3516	0.1563	0.1458	0.0654	-0.0152	0.1958	0.0914	0.0966	8.7762	28.8473	27.0847
3	1.6252	0.1738	0.2412	2.0728	0.3689	1.8776	-0.0385	-0.3272	0.0161	0.2065	0.0128	0.0217	-0.06	-0.0723	0.0257	0.1191	0.0202	0.0101	0.1216	0.0533	0.1021	-0.8283	38.5595	22.5277
4	1.8902	-0.0677	0.5776	0.6363	0.3934	2.274	-0.0372	-0.064	0.028	0.1024	0.0586	0.1516	-0.0551	0.0617	-0.0213	0.1221	-0.0063	0.0187	0.0456	0.0439	0.1152	-3.1361	42.1584	11.9556
5	1.5252	0.6831	0.2792	3.1314	0.6398	1.0345	-0.0697	-0.0458	0.0646	0.0971	0.0611	0.0047	-0.115	0.0595	0.0086	0.0967	-0.0049	0.0175	0.0945	0.0134	0.0844	2.8033	43.9232	8.3363
6	8.6922	-0.2958	-5.9777	4.5938	2.9937	12.5905	-0.2165	0.6795	-0.3595	0.1175	0.1611	-0.0734	0.7161	-1.0308	0.0554	0.1185	-0.0534	-0.0404	0.1377	0.0201	0.2354	2.0398	23.5094	1.0492
7	1.9785	0.0388	-0.8228	1.081	-0.2145	0.414	-0.0525	-0.1273	-0.173	-0.0671	0.0253	-0.1058	0.0227	0.0867	0.0273	0.1062	-0.0111	-0.0145	0.1651	0.0096	0.1848	13.588	35.8224	4.1413
8	2.7546	-0.4892	-0.5986	4.1474	0.3946	3.6698	0.0233	0.2721	0.1994	-0.323	-0.0337	0.2449	-0.4941	-0.4229	0.0104	0.1342	0.1173	-0.0315	0.1625	0.0136	0.1404	-23.0155	58.0639	-11.3655
9	2.0402	-0.0412	0.8185	4.007	-0.3449	8.6116	0.1155	0.2081	0.1354	-0.1398	0.0023	0.3708	-0.6635	-0.7785	-0.1178	0.1388	0.1855	-0.0404	0.2674	-0.0157	0.2265	-30.1098	60.3403	-7.0547
10	2.3192	0.067	1.1678	1.6909	1.1121	4.5627	0.0336	-0.0423	0.0619	-0.0313	-0.1099	0.2761	-0.1797	-0.4501	0.0763	0.0679	0.0839	0.0044	0.1168	-0.0003	0.166	-24.4418	50.0323	0.913
11	2.2946	0.1364	1.0462	0.762	0.0517	2.8241	0.0624	-0.024	-0.059	0.0575	-0.013	0.096	-0.1073	-0.2477	-0.0494	0.0561	0.0477	0.0228	0.0549	0.0041	0.1278	-13.253	47.7614	2.508
12	1.0188	-0.9405	-0.4506	1.2818	0.4872	1.9231	0.0204	0.0166	-0.0169	-0.0812	-0.0632	0.1304	-0.1665	-0.0945	0.0428	0.1025	0.0154	0.0032	0.076	0.0156	0.1083	-9.6675	47.2646	-3.3691
13	15.5039	3.6638	-5.3444	3.7149	-0.5342	8.5372	0.2698	-1.2734	0.7858	0.056	-0.1137	0.1886	-0.6357	0.4322	-0.156	0.3941	0.0725	0.0072	0.1411	-0.0613	0.2463	-4.7927	67.9889	-0.1421
14	0.9813	0.2393	-0.5149	2.0842	-0.0499	1.4374	0.0628	0.0285	0.0628	-0.098	-0.0107	-0.0168	-0.2387	-0.1069	-0.0522	0.1563	0.0535	0.0016	0.0968	0.0149	0.064	-6.7632	56.6659	-13.0389
15	2.9885	0.9002	-0.8237	3.6036	1.4351	2.1862	0.0592	0.4347	0.0181	-0.0971	-0.02	0.196	-0.2135	-0.2255	-0.0392	0.2154	0.0618	-0.0284	0.2123	0.0325	0.0484	-4.774	50.1625	-34.5203
16	6.6548	-2.5192	-0.5461	5.6101	2.2643	2.1636	0.1075	0.6155	0.0736	-0.6771	-0.0675	0.0906	-0.4765	-0.375	-0.0399	0.2865	0.0193	-0.012	0.2824	0.0535	0.0124	-1.4983	49.7812	-42.6191
17	1.484	-0.3375	0.8865	2.2917	-0.0341	2.6984	-0.0334	0.2983	0.1601	-0.2836	0.0525	-0.1477	-0.2618	0.2323	-0.0191	0.1949	-0.0348	0.0529	0.1702	0.0407	0.0387	10.0386	52.828	-34.8794
18	1.7251	-0.8006	0.3413	2.1882	-1.0988	1.8566	0.0125	0.1452	0.1303	-0.1486	0.1137	-0.0826	-0.2506	0.0854	-0.1261	0.1543	-0.04	0.0224	0.1111	-0.026	0.0403	12.072	49.563	-23.9752
19	1.0167	-0.1703	-0.0072	1.5559	1.3773	1.3969	0.0526	0.0493	-0.0354	-0.2331	0.0332	-0.1186	-0.2197	-0.0495	-0.0858	0.155	-0.0199	0.0303	0.0885	0.0169	0.0641	7.0191	50.6322	-19.6766
20	8.4252	1.9039	-4.199	5.9679	-3.7944	9.2545	-0.3241	0.0241	-0.6654	-0.2478	-0.1415	-0.2005	0.6549	0.4068	0.4656	0.1828	0.0437	-0.0193	0.0841	-0.0639	0.1468	1.1874	30.3784	-23.6906
21	1.9528	0.1895	-0.4698	2.053	0.607	1.2124	0.0096	0.203	-0.0153	-0.031	-0.082	0.0516	-0.0845	-0.1351	0.0723	0.1063	0.0375	-0.0073	0.1028	-0.0075	0.04	-5.8768	45.4305	-19.2596
22	1.5052	1.042	-0.3205	1.7381	1.6536	3.6436	0.0131	-0.067	-0.017	0.0267	0.3715	-0.269	-0.0793	0.7671	-0.3846	0.114	-0.015	-0.0679	0.3667	-0.082	0.2093	34.1068	45.3242	2.309
23	5.1446	1.0776	1.8178	0.8648	1.1038	7.2488	-0.015	-0.1802	0.2463	0.0477	0.1397	-0.2755	-0.4188	1.1165	-0.1247	0.0452	-0.0552	-0.058	0.4268	-0.132	0.3028	42.014	46.753	-0.9668
24	3.072	-1.5132	1.052	4.0853	-1.478	2.9113	-0.0709	0.0877	0.0832	0.0025	0.1471	-0.3493	-0.0917	0.5461	-0.0762	0.0328	-0.0856	0.0232	0.2975	-0.1175	0.1794	34.0882	44.4097	-12.3868
25	1.7192	-0.4337	-0.0666	1.688	-0.721	1.9561	0.0841	0.0624	0.0294	-0.1878	0.0891	-0.1616	-0.0984	0.284	-0.1731	0.0678	-0.0853	0.0209	0.1515	-0.0418	0.097	22.9901	46.417	-13.996
26	1.4425	0.7453	-0.0726	0.4411	-0.296	1.7288	0.0536	0.0224	0.0196	0.0556	0.0095	-0.0147	-0.1015	0.2208	-0.0631	0.0793	-0.0296	-0.0071	0.1706	-0.022	0.1249	18.9388	44.2697	-8.874
27	9.1189	-0.6108	-6.4768	2.6816	-2.0299	8.6415	0.4087	0.3124	1.1696	0.0151	0.2243	-0.2735	-0.683	0.0033	-0.633	0.34	-0.1458	-0.0344	0.2328	-0.0581	0.4053	21.1986	64.0172	-1.1597
28	0.8486	0.0778	-0.3933	3.0345	0.9451	1.6443	0.0057	-0.061	0.0157	0.1999	0.0709	-0.0953	-0.1187	0.2497	-0.0765	0.0571	-0.0659	-0.0022	0.144	-0.0206	0.0917	18.4298	47.7895	4.4204
29	1.0676	0.9053	-1.0817	3.3475	-0.0569	3.9535	0.0161	0.2467	0.0449	-0.2811	-0.1391	0.3166	-0.3117	-0.2946	0.123	0.13	0.0396	-0.0705	0.1164	0.0032	0.1261	-32.4889	17.6552	8.4972
30	4.8495	2.3975	1.4801	5.944	0.4576	3.9499	-0.0534	0.2886	0.3847	-0.5953	-0.0838	0.4441	-0.5109	-0.1854	0.1372	0.1837	0.0535	-0.079	0.0672	0.0463	0.1394	-31.7048	26.2895	7.1218
31	2.8968	0.069	-0.2159	1.5733	-0.2767	1.6404	-0.0284	-0.036	0.2821	0.0145	-0.0064	0.1467	-0.292	-0.1276	0.0348	0.1509	0.0102	-0.0096	0.0951	0.027	0.1296	-27.3644	24.6308	20.7136
32	1.9334	-0.5428	1.0082	1.5025	0.0844	0.8786	0.0038	-0.1093	-0.0438	-0.0333	-0.0597	0.0718	-0.1216	-0.0287	0.0559	0.1402	-0.0329	0.035	0.0897	0.0366	0.0835	-21.3042	15.4907	25.1585
33	1.5469	0.4372	-0.0902	2.0784	-0.2411	1.0634	-0.0168	-0.0768	-0.1278	-0.0142	-0.0211	0.1334	-0.0208	-0.041	0.0379	0.0924	-0.0084	0.0146	0.0913	0	0.089	-24.409	9.5088	23.7188
34	6.729	-2.3863	-0.2942	9.0276	4.2073	3.6177	0.3251	0.2808	0.0739	-0.1742	0.0606	-1.3537	-0.4429	0.1557	-0.3857	0.215	-0.04	-0.0014	0.2926	0.0801	0.3401	-10.5241	9.0663	7.3051
35	1.0664	0.315	-0.0073	1.6183	0.6685	2.4003	-0.0539	0.1181	-0.1675	-0.1276	-0.0361	0.1023	0.0447	-0.0469	0.09	0.074	-0.0317	-0.0145	0.0745	0.0142	0.129	-26.2338	2.9869	11.5673
36	1.1916	0.9166	0.0834	2.8892	-0.2227	2.7735	-0.1431	-0.2611	-0.1414	0.3772	0.1423	-0.2294	0.1891	0.0568	0.0008	0.2296	0.0467	-0.03	0.194	0.0136	0.0538	-2.519	1.2634	50.2708
37	5.636	-3.5625	-0.8129	6.6185	0.5501	3.5111	-0.0467	-0.472	0.1644	0.6151	0.11	-0.3009	0.2257	0.3334	-0.0633	0.2082	-0.0105	-0.094	0.2127	-0.0322	0.0544	-0.8131	7.7157	55.8023
38	4.202	-1.1626	-0.2498	1.9729	0.2747	1.7045	-0.0433	-0.1916	0.2107	0.1961	0.0673	-0.2152	-0.1276	0.1896	-0.024	0.1759	-0.036	-0.0349	0.1336	-0.0088	0.0314	-4.0433	14.503	43.821
39	2.4651	-0.7162	0.7007	1.4483	0.0118	1.1622	0.0714	0.0208	0.098	0.1205	-0.0365	-0.09	-0.105	0.0402	-0.035	0.1282	-0.0223	0.0289	0.094	-0.0054	0.0196	-11.7316	11.0335	35.7936
40	1.4765	-0.5164	-0.3033	1.4914	0.5401	2.3256	-0.0101	-0.0181	0.1112	0.1439	0.0231	-0.0274	0.079	0.0271	-0.013	0.1266	-0.0258	0.0201	0.0904	0.0269	0.0812	-11.132	4.5441	33.7286
41	8.4109	3.9368	0.8358	11.8997	2.5754	2.421	-0.0966	-0.5258	0.6501	0.487	-0.4229	1.4018	-0.0903	-0.3081	0.5195	0.3314	0.0354	0.105	0.3465	-0.0041	0.2369	-25.845	-0.1093	48.6605
42	0.9552	-0.1036	-0.188	1.9966	0.2643	1.469	-0.0628	-0.097	-0.0863	0.2687	-0.0127	0.0645	0.1637	0.0198	0.0755	0.1644	0.0096	0.0255	0.1002	0.0124	0.068	-12.5093	-7.468	40.7334
43	3.7453	0.2804	-0.389	1.3023	0.1984	3.3106	0.0944	-0.0779	-0.2366	0.2435	0.0922	-0.2748	0.0871	0.3107	-0.1866	0.2207	0.0898	-0.0211	0.0755	0.021	0.1777	0.6534	-24.988	34.6486
44	3.3945	-1.7626	-0.9638	1.9702	1.5324	5.6616	-0.0093	-0.0846	-0.2881	0.4149	0.2092	-0.365	0.6	0.4166	-0.1999	0.3258	0.0963	-0.1005	0.1652	0.0221	0.3745	2.9779	-33.1097	33.1567
45	2.609	-0.5534	0.1508	1.309	-0.4203	4.5589	0.0829	-0.0845	-0.4274	0.122	0.0294	0.0816	0.5005	0.0244	-0.1123	0.2149	0.0318	-0.0063	0.0109	0.0052	0.1897	-10.8114	-32.5764	29.1781
46	1.1361	-0.1399	0.8399	1.4832	-0.2343	2.2347	-0.0174	-0.0173	-0.2144	0.1771	-0.0402	0.1694	0.241	-0.1217	0.0577	0.1133	0.0156	0.0465	0.0485	-0.0067	0.16	-16.7489	-23.7791	24.8941
47	1.2362	-0.1165	0.003	0.8455	0.6097	1.8382	-0.0435	-0.0139	-0.144	0.1214	-0.02	0.0131	0.1686	-0.0282	0.0634	0.1386	0.0158	0.0436	0.0463	0.0324	0.1435	-15.8906	-17.9169	28.149
48	2.9627	4.1396	-0.1376	19.9621	-2.6157	6.6081	-0.2363	0.2034	-0.186	-1.5714	0.2335	-0.2387	0.2001	0.2082	0.0028	0.1691	0.0735	0.061	0.2951	-0.0235	0.1933	-0.1025	-13.4637	14.3636
49	0.7981	0.2611	0.1882	1.6957	1.1362	0.7908	0.0842	-0.0404	-0.0987	0.0841	0.0384	-0.073	0.0633	0.0706	-0.1226	0.1195	0.0384	0.0024	0.1584	-0.0064	0.1585	-4.5192	-10.2815	30.9032
50	3.2509	0.0273	0.7233	6.2134	1.756	0.8875	0.0346	0.0838	-0.2727	-0.366	-0.2597	0.8085	0.0435	-0.3278	0.2252	0.1591	-0.112	-0.08	0.3539	-0.1213	0.3629	-44.1535	-10.4434	8.7168
51	4.9554	0.3983	-0.169	8.8255	0.1183	0.8618	-0.1283	0.1084	-0.1009	-0.3542	-0.0158	0.876	0.2574	-0.4411	0.1441	0.1595	-0.0812	-0.134	0.3496	-0.1523	0.4265	-48.9249	-17.6154	6.044
52	3.8307	0.0529	0.9227	3.2592	-2.7085	4.808	0.1646	0.089	-0.4981	-0.2117	-0.0728	0.4961	0.262	-0.2	-0.0919	0.0624	-0.0299	-0.0548	0.0833	-0.1087	0.3134	-36.0073	-22.8369	8.5581
53	1.0686	0.0422	0.7646	2.5733	-0.1965	1.7332	0.0439	0.1107	-0.2187	-0.0486	-0.1215	0.3421	0.2015	-0.0846	0.0776	0.0285	-0.0257	0.0136	0.0721	-0.05	0.1836	-28.1899	-19.3728	16.0821
54	1.926	0.2829	-0.6175	1.4716	-0.1626	0.2611	-0.0636	0.1333	-0.1251	-0.1712	0.0057	0.1576	0.1108	-0.082	0.0578	0.1427	-0.0275	0.0102	0.1359	-0.0364	0.1833	-26.9367	-12.7855	16.1887
55	2.2558	2.2369	-0.3694	15.0523	5.0037	7.5185	0.3536	-0.1255	-0.3839	1.4375	-0.4402	0.7749	0.6483	-0.785	0.0866	0.1864	-0.1568	0.053	0.4306	0.0686	0.4086	-41.876	-11.8935	31.8123
56	2.0477	-0.243	-0.856	2.3269	-0.0061	1.577	0.0146	0.0025	-0.142	0.0023	-0.0239	0.3441	0.0355	-0.0949	0.0093	0.0213	-0.0373	0.0007	0.0669	-0.0151	0.1814	-35.3625	-2.0131	19.1176

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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