PDB-4bni: Crystal structure of S. aureus FabI in complex with NADP and 2-(2...

ID or keywords:

Entry

Database: PDB / ID: 4bni

Title

Crystal structure of S. aureus FabI in complex with NADP and 2-(2- aminophenoxy)-5-hexylphenol

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: 2.2 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	4bni.cif.gz	831.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4bni.ent.gz	698 KB	Display	PDB format
PDBx/mmJSON format	4bni.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4bni_validation.pdf.gz	4.4 MB	Display	wwPDB validaton report
Full document	4bni_full_validation.pdf.gz	4.5 MB	Display
Data in XML	4bni_validation.xml.gz	91.1 KB	Display
Data in CIF	4bni_validation.cif.gz	121.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bni ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bni	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bngC 4bnhC 4bnjC 4bnkC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bnh-1 4bnj-2 4d44-1 4bnf-1 4bnm-1 6yur-3 6tbb-1 4d41-2 4bng-2 4d44-2 6tbc-1 4cuz-1 4d45-1 4d42-2 4all-d 6tbb-2 4alj-2 4ali-2 4cuz-2 4bnm-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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)	90.470, 94.640, 94.850
Angle α, β, γ (deg.)	97.89, 112.98, 96.92
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-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#3: Chemical	ChemComp-P1F / 2-(2-azanylphenoxy)-5-hexyl-phenol Mass: 285.381 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₈H₂₃NO₂
#4: 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
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1087 / 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, 45% 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: 2.2→38.6 Å / Num. obs: 139578 / % possible obs: 97.6 % / Observed criterion σ(I): 6 / Redundancy: 2 % / R_merge(I) obs: 0.08 / Net I/σ(I): 6.5
Reflection shell	Resolution: 2.2→2.32 Å / Redundancy: 2 % / R_merge(I) obs: 0.39 / Mean I/σ(I) obs: 2 / % possible all: 96.8

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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: 2.2→37.49 Å / Cor.coef. F_o:F_c: 0.973 / Cor.coef. F_o:F_c free: 0.947 / SU B: 11.171 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.178 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19962	7016	5 %	RANDOM
R_work	0.14695	-	-	-
obs	0.14958	132558	97.63 %	-

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: 34.433 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.69 Å²	-0.3 Å²	1.56 Å²
2-	-	-2.04 Å²	-1.39 Å²
3-	-	-	-0.88 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→37.49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15668	0	622	1087	17377

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	16912
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.739	2.009	22901
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.837	5	2110
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.222	24.894	756
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.074	15	2949
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.147	15	101
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	2562
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	12625
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	1.339	1.5	10284
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.151	2	16475
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.876	3	6628
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.701	4.5	6405
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: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.308	494	-
R_work	0.252	9742	-
obs	-	-	96.82 %

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	3.7789	0.827	-0.4256	1.5393	-0.0097	3.0352	-0.1391	0.1363	-0.1372	-0.3685	-0.0027	0.1971	-0.2963	-0.2506	0.1418	0.1486	0.0413	-0.0887	0.0951	0.0142	0.1423	-35.372	3.7863	20.1728
2	4.2214	2.1812	0.4456	4.7539	1.2049	2.5613	-0.0037	0.1173	0.4452	-0.4882	-0.158	0.432	-0.4153	-0.1705	0.1617	0.2181	0.0732	-0.0988	0.1324	0.0732	0.1864	-34.2451	12.3236	18.7777
3	1.1327	-0.6634	0.8603	1.3976	-0.1546	0.9744	-0.0734	-0.0078	0.1292	-0.1305	-0.0124	0.1078	-0.3277	-0.0899	0.0858	0.2784	0.0428	0.0126	0.1165	0.0315	0.1623	-29.8554	10.6296	32.3538
4	1.7629	-0.3321	0.1458	1.3099	-0.0054	0.9024	0.0489	-0.0971	0.0159	0.026	-0.0658	0.1608	-0.2052	-0.0451	0.0169	0.0815	0.0052	-0.0173	0.0857	0.0222	0.0845	-24.2734	1.511	36.9784
5	0.9978	0.6967	-0.3345	1.2649	-0.4438	1.9919	-0.0431	0.0365	0.0028	-0.0803	-0.0007	0.1033	-0.1085	-0.1212	0.0438	0.0429	0.0192	-0.0363	0.0814	-0.0018	0.0878	-27.9588	-4.5958	35.5397
6	5.5555	-2.0541	-2.2934	4.586	5.2362	6.0361	0.06	0.3989	0.2857	-0.2882	0.4907	-0.6247	-0.2939	0.5774	-0.5507	0.3416	-0.0733	0.0911	0.3608	0.0686	0.3587	-13.2776	-4.6019	19.0652
7	1.3082	0.1396	0.1432	1.5203	0.4004	1.4242	-0.0958	0.116	-0.063	-0.1087	-0.0438	0.2448	0.0165	-0.0213	0.1397	0.0464	-0.0079	-0.0577	0.1261	0.0116	0.1334	-29.0259	-10.9923	23.078
8	1.0938	-0.9811	0.0947	4.5104	1.2971	1.643	-0.0514	-0.1368	-0.0155	0.5872	0.0669	-0.1831	0.0508	0.1952	-0.0156	0.1895	0.0361	-0.0655	0.2029	0.0173	0.0301	-6.3513	-12.4996	62.3735
9	4.8738	-4.1143	-1.5026	6.3143	2.3736	3.244	-0.2161	-0.6092	0.105	0.7756	0.3611	-0.1843	0.2237	0.5635	-0.145	0.2461	0.017	-0.0984	0.2843	-0.0168	0.0687	-4.3455	-6.2564	67.6404
10	2.3886	-0.3934	0.0091	0.7981	0.5235	2.4996	0.0677	-0.1864	0.2235	0.2954	-0.0246	-0.0873	-0.2145	0.1986	-0.043	0.2284	-0.0393	-0.0192	0.2006	-0.0196	0.1322	-7.5918	0.5707	55.7695
11	1.3963	-0.5678	-0.2128	1.0636	0.3221	1.2396	-0.0935	-0.0629	0.0047	0.0631	0.0268	-0.0333	-0.1076	0.0887	0.0667	0.0442	-0.0168	-0.0086	0.1019	0.0013	0.0402	-15.2433	-2.9745	47.553
12	0.4696	-0.6379	-0.2482	1.3139	0.4051	2.1917	-0.0332	-0.0819	0.0341	0.1149	0.0131	-0.0166	-0.0218	0.1007	0.0201	0.042	-0.0134	-0.0316	0.125	0.0287	0.0878	-14.51	-9.4971	45.5695
13	6.3633	0.9505	-1.4195	14.4514	1.3459	0.489	-0.01	-0.2453	0.1887	0.871	-0.106	1.412	0.0864	0.0201	0.116	0.3668	0.0132	0.1767	0.3126	0.0289	0.172	-29.4118	-14.1374	60.3514
14	1.0666	0.2846	-0.1858	1.495	0.3968	1.3193	0.0081	-0.0962	-0.039	0.358	-0.0201	0.1186	0.1587	0.0314	0.012	0.1095	0.0289	0.0162	0.1036	0.0241	0.0599	-15.8907	-21.4045	52.3842
15	1.7558	0.3986	0.5708	2.9862	1.7581	2.0524	0.1128	-0.1872	-0.2868	0.3356	0.0605	-0.2641	0.3507	0.2696	-0.1733	0.2626	0.1452	-0.0671	0.2188	0.0454	0.1621	-2.6875	-38.916	47.0447
16	2.3692	0.5238	0.2633	4.5796	4.4531	7.6022	-0.1411	-0.1599	-0.3434	0.5462	0.2583	-0.458	0.4534	0.4384	-0.1173	0.3295	0.1754	-0.0495	0.1324	0.0538	0.2143	-0.1523	-46.932	44.9913
17	1.2294	-0.8527	-0.331	1.7523	-0.3865	1.151	-0.1094	-0.0151	-0.3819	0.0907	0.029	0.1207	0.5076	0.0246	0.0804	0.3618	0.0475	0.0105	0.0344	0.0329	0.2132	-14.0636	-46.509	40.4818
18	1.1081	-0.3169	-0.0794	1.3896	0.1524	2.0724	0.0055	-0.0223	-0.1584	0.1862	-0.0296	0.198	0.2399	0.0533	0.0241	0.1213	0.0208	0.0391	0.0089	0.0082	0.119	-19.7179	-37.4492	36.0613
19	1.4116	-0.5714	-0.1402	0.9137	0.3485	1.1072	-0.0436	-0.0159	-0.1999	0.1045	0.0138	0.0922	0.2557	0.0486	0.0298	0.1238	-0.0117	0.0549	0.0335	0.0141	0.1115	-18.9507	-31.6369	40.0312
20	3.4109	2.9504	-0.1717	9.0784	0.6926	5.5301	-0.2157	0.5623	-0.2333	-1.4566	0.308	-0.7597	-0.029	0.3075	-0.0924	0.2803	0.0564	0.0907	0.3676	-0.0173	0.2221	-2.9242	-27.3888	26.2477
21	0.8176	0.6482	-0.4381	1.4316	0.7562	1.6727	-0.0048	-0.0552	0.0293	0.0962	0.1055	-0.1087	0.1649	0.1673	-0.1007	0.0896	0.0522	0.0105	0.1486	0.0115	0.107	-7.6143	-24.1193	42.5104
22	3.6265	0.7137	-3.2482	5.0264	-1.1655	4.8009	-0.0021	0.2072	-0.1268	-0.2413	-0.2456	0.6991	-0.0126	-0.4717	0.2477	0.0837	-0.0583	-0.1247	0.2674	-0.1222	0.4138	-47.074	-24.3812	19.9827
23	4.852	0.5357	1.1844	6.8891	-0.9619	1.6175	0.084	-0.0171	-0.0689	-0.661	-0.2238	0.9454	0.2475	-0.497	0.1397	0.1899	-0.1338	-0.1406	0.4342	-0.2098	0.4759	-51.5815	-31.2359	16.992
24	2.0463	-0.06	0.8224	1.6498	-0.8453	4.371	0.1442	0.2099	-0.3734	-0.1693	-0.0511	0.5432	0.3151	-0.2623	-0.0931	0.1081	-0.0645	-0.0474	0.1242	-0.1158	0.325	-38.6713	-36.7067	19.8222
25	0.8948	-0.2928	0.8025	1.5622	0.3317	1.8691	0.0175	0.1146	-0.2415	-0.0334	-0.125	0.331	0.2276	-0.071	0.1075	0.0701	-0.0502	0.0365	0.0701	-0.0592	0.2343	-31.0638	-33.0746	27.3603
26	1.7838	0.292	-0.4978	1.1231	-0.8017	1.0609	-0.0272	0.0691	-0.089	-0.0392	-0.0851	0.2326	0.1622	-0.1033	0.1123	0.1278	-0.0438	0.0306	0.1131	-0.0744	0.2486	-29.9846	-26.5421	27.9301
27	2.3533	-0.3529	-1.09	10.1413	1.5847	1.9789	0.0108	-0.357	-0.1144	1.0084	-0.0852	0.761	0.3671	-0.4847	0.0744	0.2667	-0.1091	0.1226	0.4819	0.0169	0.5352	-45.098	-25.959	42.9671
28	0.7191	-0.1956	-0.1555	1.853	0.7371	2.1364	-0.0725	-0.0745	-0.08	0.033	-0.1498	0.4442	0.0919	-0.156	0.2223	0.0261	-0.0154	-0.0268	0.1444	-0.0228	0.2185	-38.1844	-16.0278	30.4845
29	4.467	1.8082	0.2191	4.7052	0.5402	1.1408	-0.3239	-0.3887	-0.1717	0.2158	0.3035	-0.1512	0.1492	0.3973	0.0203	0.1256	0.0727	-0.0469	0.2498	0.06	0.0668	9.9271	18.6617	32.2667
30	4.5485	1.2269	-1.3241	4.5746	-0.2757	2.542	-0.4045	-0.5729	-0.2816	0.4388	0.146	-0.0333	0.3739	0.3916	0.2585	0.267	0.085	-0.034	0.3249	0.1143	0.0937	6.0921	15.1713	39.3749
31	0.8008	0.0107	-0.2046	1.6419	0.331	1.1597	-0.0418	-0.3576	-0.0521	0.4097	0.0472	0.0985	0.0097	0.0524	-0.0054	0.1324	0.0362	0.0097	0.17	0.0436	0.072	-3.407	24.8199	34.7424
32	1.2953	0.1078	0.1531	0.5295	0.2954	1.031	-0.0712	-0.157	-0.0403	0.161	0.0863	0.0589	-0.0793	0.0594	-0.0151	0.1277	0.019	-0.0104	0.0915	0.0354	0.0922	-5.3769	28.3663	23.6351
33	1.3926	0.1165	-0.387	1.5855	-0.8291	0.6768	-0.0263	-0.0784	-0.0146	0.1374	0.0515	0.0483	-0.1181	0.0467	-0.0252	0.0862	-0.0067	-0.0222	0.0972	0.0053	0.0668	0.5331	29.8851	20.0618
34	5.3554	2.442	-1.7976	4.8636	2.0804	3.0615	-0.5938	0.6031	-0.6496	0.1897	0.1633	0.257	0.7286	-0.4035	0.4305	0.3544	-0.0444	-0.0071	0.2731	0.0477	0.4182	-0.6613	9.3711	13.4421
35	1.904	0.214	-0.9223	0.7422	0.1219	1.052	-0.0674	-0.1408	-0.1217	-0.1177	0.0932	-0.1252	-0.0546	0.2196	-0.0257	0.0946	-0.0265	-0.0476	0.1545	0.01	0.1415	11.2197	21.7205	16.5385
36	2.0502	-0.5102	-0.8984	2.1531	1.8371	3.9713	0.1157	0.3664	0.0703	-0.0265	0.0444	0.2053	-0.4594	-0.3943	-0.1601	0.1955	0.1434	-0.0247	0.1785	0.0556	0.1646	-24.9159	44.4415	0.5256
37	1.0851	-0.1102	-0.1534	3.6423	2.9211	6.7756	0.2617	0.3139	0.1352	-0.1761	-0.275	0.5734	-0.636	-0.5492	0.0133	0.1872	0.1722	0.0019	0.2554	0.0186	0.2833	-32.0873	46.7917	4.6364
38	2.8199	-0.3424	0.8873	2.9141	1.7894	3.3481	0.02	-0.0744	-0.0174	0.1036	-0.0672	0.3227	-0.1828	-0.4364	0.0472	0.056	0.0613	0.0146	0.1096	0.0083	0.1265	-26.6911	36.267	12.5171
39	1.2303	-0.0512	0.2108	0.5979	0.3295	1.4348	-0.0152	0.0109	0.0194	0.0614	-0.0178	0.1744	-0.0711	-0.1082	0.0331	0.0887	0.0392	0.0044	0.0569	0.0044	0.108	-15.2242	34.1068	14.4893
40	0.9569	-1.2851	-0.0537	1.8088	0.5112	2.4902	0.0715	-0.0044	-0.019	-0.1305	0.0152	0.012	-0.2409	-0.1158	-0.0867	0.1173	0.0273	-0.0157	0.1448	0.0382	0.1251	-11.8411	33.3951	8.4031
41	3.2834	0.8086	-2.6459	0.7867	-0.2932	6.7359	0.4981	-0.4474	0.6276	0.2061	-0.1233	0.0436	-1.022	0.3694	-0.3748	0.5629	0.0029	0.0508	0.0967	-0.0751	0.3337	-6.7696	54.2244	11.555
42	1.4545	0.2561	-0.1848	1.1777	0.6286	0.9549	0.1391	0.0908	0.086	-0.1433	-0.0086	-0.0013	-0.374	-0.0699	-0.1305	0.2351	0.0404	0.0212	0.047	0.0155	0.0738	-8.6425	42.8883	-1.2513
43	2.3098	-0.2193	-0.8421	2.1227	2.1005	2.3299	0.1108	0.5142	0.0472	-0.6059	-0.1681	0.0808	-0.5055	-0.388	0.0572	0.3568	0.032	-0.0262	0.2914	0.0489	0.055	-6.5028	36.058	-22.67
44	9.1347	-3.0773	-1.207	5.6331	3.4722	2.7988	0.1652	0.6828	-0.0595	-0.6328	-0.1492	0.02	-0.5215	-0.3707	-0.016	0.3793	0.0571	-0.0147	0.348	0.073	0.0375	-3.145	35.4666	-30.6561
45	1.0357	-0.0422	0.2619	1.7711	-0.1894	1.6748	0.0491	0.2671	0.1762	-0.4308	0.0307	-0.2486	-0.3482	0.1289	-0.0797	0.2989	-0.0085	0.0931	0.1626	0.0275	0.0786	8.5062	38.1429	-22.5782
46	1.6417	-0.4814	-0.1054	1.9802	-0.1498	1.2622	0.1133	0.1001	0.1302	-0.2138	0.0294	-0.0868	-0.2702	0.1259	-0.1427	0.1342	-0.0581	0.0341	0.0903	-0.0173	0.0369	10.3579	35.0281	-11.6598
47	1.547	-0.1779	0.0237	0.4783	0.8465	1.6042	0.0457	0.1506	-0.0018	-0.124	0.0134	-0.0049	-0.2498	0.0776	-0.0591	0.1723	-0.0445	0.046	0.0762	0.0092	0.0838	5.0183	36.6794	-7.5141
48	8.5073	2.7513	-5.0368	6.1123	-1.6804	4.953	-0.1296	0.0209	-0.7892	-0.1731	-0.14	-0.1801	0.3772	0.2272	0.2696	0.0866	0.05	-0.0667	0.0718	-0.077	0.1903	-0.7719	16.1575	-11.8597
49	1.4846	0.5437	-0.6053	1.4596	0.1784	0.9942	0.0103	0.2428	-0.0395	-0.0795	-0.0589	0.0469	-0.1399	-0.1763	0.0486	0.0903	0.034	-0.0436	0.0951	0.0012	0.0489	-7.8274	31.386	-7.3663
50	2.332	0.8103	0.4562	2.5891	-1.3002	2.9741	-0.1059	-0.4193	-0.0369	0.0122	0.2119	-0.3348	-0.2505	0.5609	-0.1059	0.0713	-0.0814	-0.0336	0.5251	-0.1328	0.3368	31.8541	30.9177	14.7506
51	5.7917	-0.198	-1.458	1.9697	-0.4533	9.2801	-0.3001	-0.16	0.0386	0.1754	0.22	-0.7492	-0.5327	1.4478	0.0801	0.1188	-0.1775	-0.0944	0.5623	-0.1106	0.4251	39.7914	32.4266	11.4661
52	2.1486	-1.0829	0.8686	2.9173	-0.9686	2.0979	0.0159	0.0462	0.1283	-0.0629	0.0285	-0.5887	-0.1381	0.6254	-0.0444	0.054	-0.1173	0.0558	0.3292	-0.0999	0.2532	31.9742	29.7687	-0.1057
53	1.8011	-0.9731	0.2467	1.1837	-0.6565	1.6955	0.108	0.0793	0.0139	-0.1539	0.0102	-0.1511	-0.1651	0.4039	-0.1182	0.0928	-0.1124	0.0301	0.1798	-0.0526	0.1555	20.7002	32.2076	-1.6288
54	0.9725	1.0157	-0.0227	1.5726	0.2167	1.5754	0.0448	-0.0574	0.0215	0.0139	0.0943	-0.1609	-0.1816	0.2528	-0.1392	0.058	-0.0646	0.0018	0.1707	-0.0376	0.1403	16.7932	30.1417	3.4382
55	0.6908	1.3226	-0.1802	2.9077	-0.8628	3.8654	0.1096	0.1176	0.2034	0.4358	0.1933	-0.0576	-1.0544	-0.2409	-0.3029	0.5894	-0.1626	0.0237	0.4329	0.0006	0.8813	19.2467	49.9654	10.8964
56	1.2783	0.1852	-0.1214	1.024	-0.1297	1.0331	0.0601	-0.2042	0.057	-0.0927	0.0732	-0.0562	-0.2528	0.2962	-0.1334	0.1489	-0.0862	-0.0371	0.2192	-0.039	0.1688	16.0926	33.5295	16.5938

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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