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

ID or keywords:

Entry

Database: PDB / ID: 4bnh

Title

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

Components

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

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / LIPID SYNTHESIS

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 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 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	4bnh.cif.gz	833.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4bnh.ent.gz	698.8 KB	Display	PDB format
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Validation report

Summary document	4bnh_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	4bnh_full_validation.pdf.gz	4.7 MB	Display
Data in XML	4bnh_validation.xml.gz	91.8 KB	Display
Data in CIF	4bnh_validation.cif.gz	122 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bnh ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bnh	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bngC 4bniC 4bnjC 4bnkC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bnj-2 4d44-2 4bnf-1 4bni-1 4d42-2 4bnl-1 4alk-1 4fs3-1 4ali-2 4bnm-1 4bnm-2 6tbb-2 4alj-2 4bng-1 4d42-1 6tbc-1 4d44-1 4bni-2 4bnf-2 4d43-2 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)	90.460, 94.580, 94.810
Angle α, β, γ (deg.)	98.00, 112.68, 96.93
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 (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-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-6PN / 5-hexyl-2-phenoxyphenol Mass: 270.366 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₈H₂₂O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1074 / 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, 38% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.918
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 17, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918 Å / Relative weight: 1
Reflection	Resolution: 2.15→33.5 Å / Num. obs: 150132 / % possible obs: 97.9 % / Observed criterion σ(I): 6 / Redundancy: 2 % / R_merge(I) obs: 0.07 / Net I/σ(I): 6.8
Reflection shell	Resolution: 2.15→2.27 Å / Redundancy: 2 % / R_merge(I) obs: 0.39 / Mean I/σ(I) obs: 2 / % possible all: 97.2

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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: 2.15→33.48 Å / Cor.coef. F_o:F_c: 0.974 / Cor.coef. F_o:F_c free: 0.949 / SU B: 10.09 / SU ML: 0.12 / Cross valid method: THROUGHOUT / ESU R: 0.161 / ESU R Free: 0.153 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19634	7553	5 %	RANDOM
R_work	0.14664	-	-	-
obs	0.14912	142575	97.97 %	-

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: 34.7 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.59 Å²	-0.35 Å²	1.29 Å²
2-	-	-2.18 Å²	-1.12 Å²
3-	-	-	-0.8 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→33.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15675	0	614	1074	17363

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	16947
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.854	2.008	22948
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.027	5	2119
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.828	24.823	761
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.264	15	2960
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.191	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	2568
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.02	12661
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	1.512	1.5	10301
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.358	2	16508
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.229	3	6646
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.142	4.5	6415
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: 2.15→2.206 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.288	558	-
R_work	0.247	10405	-
obs	-	-	97.08 %

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	3.937	0.7548	-1.8863	2.9523	1.0673	2.6915	-0.009	0.2936	-0.02	-0.4222	-0.1275	0.2943	-0.3257	-0.2261	0.1365	0.1439	0.0439	-0.0974	0.0904	0.0234	0.145	-35.2998	3.9101	20.2372
2	2.7599	1.5779	-0.6781	4.7684	0.6656	3.0072	-0.183	0.1125	0.1158	-0.7607	0.0327	0.1828	-0.5292	-0.2738	0.1503	0.2503	0.079	-0.1272	0.1769	0.0614	0.234	-34.2017	12.4487	18.8788
3	0.6519	-0.8048	0.2384	1.131	-0.3263	1.0284	0.0013	0.0514	0.0635	-0.0299	-0.0393	0.1019	-0.3911	0.0075	0.0379	0.184	0.0268	-0.0644	0.1492	0.02	0.2479	-29.9745	10.7281	32.3845
4	1.5698	-0.2712	0.2357	1.0164	-0.0615	0.6827	0.057	-0.0832	-0.0182	0.016	-0.0654	0.1229	-0.1838	-0.0113	0.0084	0.0679	0.0072	-0.0085	0.1218	0.0223	0.1145	-24.039	1.4523	36.9244
5	0.2817	0.2943	-0.1867	1.2985	-0.2977	1.6837	-0.0992	0.032	-0.0845	-0.0193	-0.0187	0.0854	0.0073	-0.0575	0.1179	0.0717	0.0013	-0.0008	0.0985	-0.0098	0.1349	-27.7499	-4.6227	35.5092
6	5.1478	0.2853	-1.3898	6.6248	3.5829	3.9516	-0.0091	0.2528	0.1411	-0.5687	0.2972	-0.9007	-0.3223	0.406	-0.2881	0.1476	-0.067	0.0531	0.2187	0.0402	0.1759	-13.3316	-4.7485	18.9588
7	1.1501	0.4923	-0.1889	1.4542	0.0738	0.7629	-0.0585	0.0485	-0.0437	-0.1004	-0.0491	0.2002	0.0732	0.0092	0.1076	0.0339	-0.0041	-0.0518	0.1638	0.0135	0.1714	-29.1401	-10.9765	23.1148
8	2.7979	-0.9409	-1.0458	2.8644	0.2838	2.2944	-0.0773	-0.1711	-0.0909	0.7306	0.0344	-0.1216	0.1329	0.1944	0.0429	0.2329	0.0537	-0.0507	0.1513	0.0041	0.0217	-5.9577	-12.7131	62.1716
9	4.2883	-2.69	-0.6079	6.6019	1.8833	2.9204	-0.2338	-0.3466	0.2282	0.8398	0.2511	-0.2811	0.3451	0.3496	-0.0173	0.2568	0.0372	-0.0851	0.2658	-0.0011	0.0398	-4.0762	-6.3576	67.5509
10	2.1942	-0.6313	-0.7811	1.0213	0.9719	2.6646	-0.0231	-0.1215	0.217	0.2391	0.0347	-0.1274	-0.1453	0.1212	-0.0117	0.1416	-0.0069	-0.0549	0.1613	-0.0018	0.1054	-7.7826	0.511	55.6349
11	2.34	-0.4121	0.2008	1.2132	0.2018	0.7783	0.0298	-0.0679	0.0007	0.0966	-0.0196	-0.0616	-0.1264	0.1006	-0.0102	0.0533	-0.0074	-0.0048	0.1404	-0.002	0.047	-15.0373	-2.8709	47.5345
12	1.0986	-0.4333	0.7265	2.4192	0.0868	1.4888	-0.0345	-0.2975	0.0048	0.4656	0.0104	0.3357	0.0741	-0.1363	0.0242	0.1732	0.0013	0.0103	0.1671	0.0117	0.1438	-19.6742	-11.2128	50.7448
13	0.8677	-0.065	-0.0215	0.8763	0.39	1.3774	-0.0705	-0.0425	-0.0857	0.3768	0.0336	0.1197	0.2358	0.0298	0.0369	0.1855	0.0318	0.0286	0.1147	0.0306	0.0843	-15.5798	-21.4527	52.5151
14	2.2136	0.9822	-0.4828	2.575	0.8277	4.8326	-0.0256	-0.2257	-0.2711	0.3227	0.0849	-0.3864	0.4173	0.3599	-0.0593	0.2345	0.1294	-0.0687	0.1087	0.0143	0.1123	-2.5629	-38.9187	46.587
15	3.2817	-0.3025	-0.5709	4.1999	5.0332	8.2799	-0.1349	-0.1211	-0.2517	0.5443	0.3373	-0.4932	0.8634	0.5341	-0.2024	0.3525	0.1717	-0.0387	0.1159	0.0378	0.2502	-0.3951	-46.984	44.7256
16	1.1171	-0.6543	0.3424	1.8626	-0.304	0.5798	0.0022	-0.0337	-0.328	0.0787	-0.0195	0.0264	0.3936	0.0751	0.0174	0.3607	0.0745	0.0551	0.0606	0.0367	0.1835	-14.1137	-46.5236	40.4756
17	0.7539	-0.2135	0.3583	1.5387	0.1352	2.2974	0.0238	-0.0324	-0.2007	0.2024	0.0049	0.149	0.2276	0.0089	-0.0288	0.1329	0.0223	0.0522	0.036	0.014	0.1503	-19.8298	-37.3026	35.8888
18	1.5688	-0.5615	-0.5147	0.7531	0.9823	1.4944	-0.0119	-0.0093	-0.1847	0.1549	0.0013	0.0649	0.2276	0.0295	0.0106	0.1572	0.0084	0.047	0.074	0.0317	0.1499	-19.0709	-31.6251	39.9586
19	3.4547	5.4538	-0.7161	9.707	-0.7833	4.9997	-0.3485	0.3493	-0.246	-1.019	0.4155	-0.5155	0.0256	0.2322	-0.067	0.2351	0.0467	0.0744	0.2764	-0.0344	0.1337	-3.0164	-27.4155	26.0221
20	0.744	0.2466	-0.2722	1.5058	0.7466	2.2379	-0.0735	-0.0198	-0.1115	0.0601	0.1013	-0.1398	0.1904	0.1071	-0.0278	0.0597	0.0582	-0.01	0.1347	0.0166	0.099	-7.5877	-24.0896	42.4443
21	2.9039	0.4973	-1.445	6.2052	-1.327	5.0474	-0.0015	0.084	-0.0233	-0.3377	-0.2028	0.9744	0.06	-0.3584	0.2044	0.062	-0.0301	-0.1261	0.2021	-0.1091	0.4134	-47.0124	-24.5519	19.896
22	3.8113	-0.0295	-0.1989	11.4518	-0.8917	1.4382	-0.0961	0.3688	-0.2655	-0.5362	-0.2249	1.192	0.3571	-0.6264	0.321	0.1955	-0.1517	-0.1292	0.421	-0.2138	0.5611	-51.6657	-31.233	17.212
23	2.7652	0.2878	1.5123	1.9238	-0.0796	1.6257	0.0474	0.0811	-0.3976	-0.1654	-0.0476	0.4247	0.2257	-0.2864	0.0002	0.1096	-0.0828	-0.0154	0.1547	-0.141	0.328	-38.6944	-36.6634	19.5786
24	0.8124	-0.1596	0.627	1.6168	0.2302	1.7197	-0.0138	0.0959	-0.2517	-0.0283	-0.1088	0.3243	0.2278	-0.1159	0.1227	0.0653	-0.0565	0.0276	0.0762	-0.041	0.2335	-31.094	-33.2121	27.4954
25	1.736	0.6122	-1.0617	1.5059	-0.5255	1.5531	-0.0599	0.0554	-0.1188	-0.0395	-0.1175	0.2337	0.3044	-0.1279	0.1774	0.0981	-0.0262	0.0013	0.1139	-0.0351	0.1974	-30.0402	-26.5236	27.8052
26	2.172	1.9985	0.2052	11.2451	2.1137	2.1183	0.0474	-0.2117	-0.0976	1.4291	-0.1815	0.8455	0.6303	-0.4955	0.1341	0.283	-0.1148	0.1811	0.3425	0.013	0.4611	-45.0857	-25.9852	43.0874
27	0.8231	-0.4236	-0.5714	1.9727	0.3208	2.4075	-0.0621	-0.0047	-0.1334	0.0332	-0.0993	0.4336	0.1096	-0.0856	0.1614	0.0165	-0.0287	-0.0098	0.1293	-0.0211	0.2216	-38.1509	-15.9216	30.3139
28	2.8951	0.2725	-0.7197	2.2886	-0.8621	0.5888	-0.3118	-0.5594	-0.1933	-0.1601	0.192	-0.1241	0.0734	0.2518	0.1198	0.101	-0.0134	-0.0473	0.4332	0.0408	0.1308	9.8487	18.781	32.3887
29	5.4471	1.7626	-1.4312	3.6796	0.0046	3.0047	-0.1821	-0.7307	-0.3255	0.3062	0.0752	-0.1359	0.2694	0.3198	0.1069	0.142	0.076	-0.0423	0.2624	0.1106	0.0957	6.3726	15.1557	39.1951
30	1.0189	0.0371	0.3453	0.8876	0.3085	1.8022	-0.0421	-0.2519	-0.0742	0.3192	0.1375	0.1092	-0.0975	0.0088	-0.0954	0.1668	0.0273	0.0151	0.1836	0.0452	0.1154	-3.3385	24.9936	34.6984
31	1.3505	-0.0918	0.4119	0.512	0.2247	1.1767	-0.0236	-0.1731	-0.0046	0.0806	0.0825	0.0462	-0.1612	0.0417	-0.0589	0.1021	-0.0079	-0.0124	0.0956	0.0286	0.1003	-5.5963	28.1657	23.3623
32	1.0573	0.1612	-0.17	2.504	-0.2091	1.0311	-0.0429	-0.0834	0.02	-0.0827	0.099	0.0105	-0.1859	0.0307	-0.0561	0.0774	-0.0029	0.0036	0.0996	-0.005	0.0797	0.5535	30.1258	20.3052
33	4.7965	-0.4418	-1.3453	4.6696	3.5722	4.2823	-0.2432	0.2796	-0.585	0.1392	-0.0483	0.2748	0.5246	-0.4951	0.2915	0.195	-0.0839	-0.0223	0.1767	0.0178	0.3177	-0.8493	9.4505	13.3504
34	1.7666	0	-0.0977	1.1301	0.3955	1.2965	-0.0035	-0.0821	-0.0633	-0.0127	0.0517	-0.013	-0.0978	0.2185	-0.0483	0.031	-0.0221	-0.0303	0.1183	0.0155	0.1223	11.0183	21.9439	16.2473
35	1.4862	-0.0812	-0.135	3.4622	0.8475	2.6083	0.149	0.2975	0.1126	-0.1408	-0.0119	0.2275	-0.5861	-0.3474	-0.1371	0.2003	0.1531	-0.0165	0.1861	0.0243	0.1231	-25.026	44.296	0.2846
36	1.5236	0.0092	-0.7708	3.0307	2.0448	5.1231	0.2948	0.3286	0.2601	-0.1722	-0.156	0.4005	-0.6902	-0.545	-0.1388	0.1967	0.1905	0.0033	0.2101	0.0276	0.2349	-32.0993	46.6407	4.5824
37	1.9435	-0.8126	0.6351	1.6306	0.9182	3.1454	0.0272	-0.0201	-0.0437	-0.0016	-0.0348	0.1916	-0.3201	-0.4559	0.0077	0.0882	0.086	-0.0101	0.1385	0.001	0.1607	-26.8007	36.36	12.6982
38	0.7724	-0.3099	0.0977	0.4748	0.1091	1.5379	-0.0245	0.0128	-0.043	0.0228	0.024	0.1155	-0.1155	-0.1435	0.0005	0.084	0.0501	-0.0165	0.0843	0.0012	0.1219	-15.4791	33.9811	14.3705
39	1.2587	-0.633	0.4003	0.4513	-0.5424	1.0176	0.0864	-0.0036	-0.0348	0.0694	0.0476	0.0608	-0.3053	-0.1568	-0.134	0.1894	0.0431	0.0194	0.1168	0.0174	0.1347	-11.9534	33.3147	8.3605
40	5.8534	5.2159	-3.4413	5.8187	-1.0875	7.4036	0.5375	-0.7459	0.5537	0.2292	-0.3899	0.1714	-1.0875	0.4746	-0.1476	0.6127	0.0745	0.0904	0.2769	-0.1867	0.4617	-7.0622	54.1509	11.8411
41	1.0567	0.4573	-0.2211	1.5198	0.3197	0.8058	0.1348	0.126	0.056	-0.087	-0.0522	0.0043	-0.3686	-0.1023	-0.0826	0.239	0.0471	0.0289	0.0762	0.0119	0.1014	-8.9094	42.8623	-1.2278
42	1.8559	0.1903	-0.1054	0.6533	0.3933	2.3362	0.0032	0.4246	-0.0545	-0.0355	0.0337	0.0773	-0.3087	-0.2539	-0.0369	0.2282	0.089	0.0075	0.2088	0.0326	0.0604	-6.5727	35.911	-22.8263
43	6.5942	-2.1793	-1.4647	5.1001	3.5981	2.9738	-0.0119	0.6276	0.0649	-0.5383	-0.0438	-0.0411	-0.4909	-0.3205	0.0557	0.3355	0.0559	-0.016	0.3832	0.0307	0.0608	-3.5009	35.5742	-30.5616
44	0.8313	-0.0049	-0.1623	1.2654	-0.0719	2.2526	0.0956	0.3478	0.1215	-0.4055	0.003	-0.2165	-0.2929	0.0991	-0.0986	0.2862	-0.0156	0.0897	0.1684	0.0442	0.0586	8.1586	38.3327	-22.7039
45	1.4061	-0.6819	0.332	1.8926	-0.4303	1.3867	0.1262	0.1069	0.1181	-0.2081	0.0183	-0.1005	-0.3358	0.1301	-0.1445	0.1812	-0.0473	0.0494	0.1057	-0.0107	0.0503	10.1294	35.1541	-11.7657
46	1.037	0.0025	-0.2379	1.3585	0.9318	1.1411	0.0431	0.1273	0.0182	-0.0738	0.0383	-0.0314	-0.238	0.0492	-0.0814	0.1957	-0.0324	0.042	0.0877	0	0.0764	4.8009	36.3658	-7.5002
47	7.15	2.3532	-3.5696	4.91	-2.9659	7.38	-0.5862	0.6635	-0.8945	-0.179	0.0491	-0.12	0.6718	-0.1793	0.5371	0.1769	-0.0094	-0.0099	0.0854	-0.1262	0.221	-1.1953	16.0845	-11.662
48	1.3648	-0.1886	-0.4917	0.4363	-0.2192	0.604	0.0254	0.1841	-0.0302	-0.1055	-0.0624	-0.0769	-0.1194	-0.1066	0.037	0.2075	0.0386	0.0068	0.1191	-0.0082	0.0952	-8.0891	31.255	-7.3461
49	3.2347	2.082	-0.6965	2.5952	-0.1984	3.4723	-0.0449	-0.3763	-0.141	-0.0387	0.1558	-0.5264	-0.1887	0.6741	-0.1108	0.0676	-0.1079	-0.0618	0.444	-0.0978	0.3075	31.7517	31.0534	14.6107
50	5.0055	0.1884	-1.0294	0.6895	-1.7358	14.594	-0.1075	-0.1583	0.0534	0.0845	0.0197	-0.3941	-0.6723	1.2889	0.0878	0.1065	-0.1811	-0.0964	0.6094	-0.1423	0.5389	39.5809	32.5507	11.3371
51	2.1728	-0.8072	0.9646	3.7605	-1.0494	1.9257	0.0602	0.0459	0.0809	-0.0553	0.1015	-0.4914	-0.2451	0.6015	-0.1616	0.0645	-0.1392	0.0513	0.3174	-0.0966	0.2423	31.5899	30.057	-0.1466
52	1.7213	-0.5951	0.2938	0.4096	-0.4259	1.2617	0.0801	0.0678	0.0503	-0.0613	0.0119	-0.0627	-0.1973	0.3515	-0.092	0.149	-0.1412	0.0615	0.2378	-0.0691	0.1797	20.5824	32.2307	-1.8068
53	1.2233	0.138	0.2482	3.1114	-0.2919	2.4296	0.0619	-0.0836	0.269	0.0899	0.0618	-0.236	-0.6001	0.2038	-0.1236	0.1728	-0.0821	0.0236	0.2405	-0.0145	0.2142	17.4475	37.1273	5.986
54	0.9981	0.1775	0.29	1.7159	-0.1933	0.6656	-0.0229	-0.1645	-0.0083	-0.088	0.0797	-0.1292	-0.2017	0.1986	-0.0568	0.1844	-0.096	-0.0014	0.2371	-0.0359	0.1583	15.9706	33.7775	16.54

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 - 214
13	X-RAY DIFFRACTION	13	B	215 - 256
14	X-RAY DIFFRACTION	14	C	3 - 29
15	X-RAY DIFFRACTION	15	C	30 - 61
16	X-RAY DIFFRACTION	16	C	62 - 104
17	X-RAY DIFFRACTION	17	C	105 - 154
18	X-RAY DIFFRACTION	18	C	155 - 193
19	X-RAY DIFFRACTION	19	C	194 - 214
20	X-RAY DIFFRACTION	20	C	215 - 256
21	X-RAY DIFFRACTION	21	D	3 - 29
22	X-RAY DIFFRACTION	22	D	30 - 61
23	X-RAY DIFFRACTION	23	D	62 - 104
24	X-RAY DIFFRACTION	24	D	105 - 154
25	X-RAY DIFFRACTION	25	D	155 - 193
26	X-RAY DIFFRACTION	26	D	194 - 214
27	X-RAY DIFFRACTION	27	D	215 - 256
28	X-RAY DIFFRACTION	28	E	3 - 29
29	X-RAY DIFFRACTION	29	E	30 - 61
30	X-RAY DIFFRACTION	30	E	62 - 104
31	X-RAY DIFFRACTION	31	E	105 - 154
32	X-RAY DIFFRACTION	32	E	155 - 193
33	X-RAY DIFFRACTION	33	E	194 - 214
34	X-RAY DIFFRACTION	34	E	215 - 256
35	X-RAY DIFFRACTION	35	F	3 - 29
36	X-RAY DIFFRACTION	36	F	30 - 61
37	X-RAY DIFFRACTION	37	F	62 - 104
38	X-RAY DIFFRACTION	38	F	105 - 154
39	X-RAY DIFFRACTION	39	F	155 - 193
40	X-RAY DIFFRACTION	40	F	194 - 214
41	X-RAY DIFFRACTION	41	F	215 - 256
42	X-RAY DIFFRACTION	42	G	3 - 29
43	X-RAY DIFFRACTION	43	G	30 - 61
44	X-RAY DIFFRACTION	44	G	62 - 104
45	X-RAY DIFFRACTION	45	G	105 - 154
46	X-RAY DIFFRACTION	46	G	155 - 193
47	X-RAY DIFFRACTION	47	G	194 - 214
48	X-RAY DIFFRACTION	48	G	215 - 256
49	X-RAY DIFFRACTION	49	H	3 - 29
50	X-RAY DIFFRACTION	50	H	30 - 61
51	X-RAY DIFFRACTION	51	H	62 - 104
52	X-RAY DIFFRACTION	52	H	105 - 154
53	X-RAY DIFFRACTION	53	H	155 - 214
54	X-RAY DIFFRACTION	54	H	215 - 256

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