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

ID or keywords:

Entry

Database: PDB / ID: 4bnf

Title

Crystal structure of S. aureus FabI in complex with NADP and 2- phenoxy-5-propylphenol

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: 2.3 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	4bnf.cif.gz	837.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4bnf.ent.gz	702.5 KB	Display	PDB format
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Validation report

Summary document	4bnf_validation.pdf.gz	2.9 MB	Display	wwPDB validaton report
Full document	4bnf_full_validation.pdf.gz	2.9 MB	Display
Data in XML	4bnf_validation.xml.gz	94.4 KB	Display
Data in CIF	4bnf_validation.cif.gz	126.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bnf ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bnf	HTTPS FTP

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Related structure data

Related structure data	4bngC 4bnhC 4bniC 4bnjC 4bnkC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bnh-1 4bnm-1 4bnm-2 4bnj-2 4bni-2 4ali-2 4alj-2 6tbb-2 4bni-1 2qio-d 4bng-1 4d44-1 4all-d 4d44-2 6tbc-1 6tbb-1 4d42-2 4d41-2 4alk-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

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

Unit cell

Length a, b, c (Å)	90.050, 94.890, 94.830
Angle α, β, γ (deg.)	98.08, 97.29, 112.29
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.: 6 / 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-PV4 / 2-phenoxy-5-propyl-phenol Mass: 228.286 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₅H₁₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1249 / 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: 2.93 Å³/Da / Density % sol: 58 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 36% 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: 2.3→38.5 Å / Num. obs: 122748 / % possible obs: 98 % / Observed criterion σ(I): 6 / Redundancy: 2 % / R_merge(I) obs: 0.1 / Net I/σ(I): 5.4
Reflection shell	Resolution: 2.3→2.42 Å / Redundancy: 2 % / R_merge(I) obs: 0.41 / Mean I/σ(I) obs: 2 / % possible all: 97.3

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.3→37.1 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.928 / SU B: 13.9 / SU ML: 0.157 / Cross valid method: THROUGHOUT / ESU R: 0.235 / ESU R Free: 0.202 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21856	6180	5 %	RANDOM
R_work	0.15824	-	-	-
obs	0.1613	116567	98.02 %	-

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: 33.222 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.7 Å²	0.59 Å²	0.11 Å²
2-	-	-0.93 Å²	-0.66 Å²
3-	-	-	-1.47 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→37.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15668	0	580	1249	17497

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	16920
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.71	2.007	22904
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.122	5	2108
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.591	24.894	756
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.773	15	2953
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.787	15	101
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	2566
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	12637
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	1.197	1.5	10322
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.955	2	16526
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.509	3	6598
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.247	4.5	6366
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: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.274	443	-
R_work	0.229	8537	-
obs	-	-	97.32 %

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	4.035	0.1084	0.4146	1.9081	-0.5352	2.387	-0.071	-0.1567	-0.4045	0.0413	-0.0199	0.3015	0.3144	-0.2107	0.0909	0.0745	-0.0365	0.0338	0.0309	0.0118	0.1779	-12.4354	-13.0756	-35.9693
2	4.1849	-1.3116	0.3927	4.4669	-0.6868	3.3279	-0.2253	-0.0214	-0.5936	0.1418	0.1043	0.5148	0.4531	-0.2365	0.1209	0.1657	-0.0331	0.0716	0.028	0.0237	0.2031	-8.6717	-20.5923	-33.8576
3	1.7665	0.1647	0.4987	1.5552	0.2495	1.1022	0.0047	-0.0462	-0.2951	-0.1502	-0.0793	-0.0191	0.1795	0.0167	0.0746	0.1204	0.0137	-0.0063	0.0619	0.0312	0.1357	0.8023	-14.4296	-42.4953
4	1.6442	0.3424	0.3316	1.3766	0.6276	1.003	-0.0197	0.0519	-0.1753	-0.1852	-0.0804	0.0008	0.0795	0.0579	0.1001	0.1085	0.0061	-0.0022	0.0596	0.0338	0.0613	3.1034	-2.5216	-43.4238
5	0.4226	-0.1596	-0.2273	1.5829	-0.0267	0.5327	-0.0437	-0.0306	-0.1734	-0.2027	-0.0367	-0.0134	-0.0348	-0.0283	0.0804	0.1067	0.0088	0.0046	0.1363	-0.0042	0.1048	-3.0568	0.8945	-44.8053
6	2.1967	-2.2502	-2.4598	6.4728	2.8835	5.6183	-0.2882	-0.5007	0.0702	0.7517	0.2931	-0.4286	0.2956	0.1618	-0.0049	0.1068	0.0243	-0.0783	0.2231	0.0501	0.1383	-2.1355	4.0713	-23.0669
7	2.011	-0.4332	-0.3197	0.8621	-0.1598	1.3581	-0.0189	-0.0035	-0.1311	0.0374	-0.0275	0.1506	-0.0608	-0.1301	0.0464	0.0211	-0.0193	-0.018	0.1122	0.0196	0.1212	-13.5389	3.375	-35.9952
8	2.8103	-0.5694	-0.1683	2.4803	-0.4792	3.7612	0.0131	0.0531	0.3267	-0.3134	0.0916	-0.3858	-0.3077	0.0482	-0.1047	0.2031	-0.0315	0.1395	0.1149	0.0291	0.16	22.6755	23.2304	-54.6479
9	2.1778	-0.6352	-0.7338	6.8222	2.8291	2.3788	0.2256	0.1133	0.4297	-0.5784	0.0058	-0.7645	-0.3425	0.3992	-0.2314	0.2439	-0.0744	0.1905	0.2494	0.0458	0.235	29.7282	19.5986	-57.7255
10	3.1385	1.0029	1.3182	1.9439	1.4986	2.4801	0.0492	0.0635	-0.1504	-0.3098	0.1838	-0.5559	-0.0791	0.282	-0.2329	0.0963	-0.0252	0.1142	0.1494	-0.0072	0.1946	24.3646	9.4994	-49.1932
11	1.3054	0.0763	0.0819	1.7515	0.8815	1.1134	-0.0073	0.0044	0.0229	-0.1625	0.0245	-0.2579	0.0392	0.1789	-0.0172	0.0973	0.006	0.0478	0.1145	0.03	0.0583	12.9276	7.312	-47.444
12	1.0659	-0.2055	-1.0574	1.3906	-0.2536	1.4142	0.0413	-0.0032	-0.0158	-0.2163	-0.0455	-0.1863	-0.005	-0.0118	0.0043	0.0875	0.012	0.0257	0.0952	0.0375	0.088	9.5621	13.2913	-45.4866
13	9.502	-4.1252	5.5779	8.1555	0.1074	4.3669	0.747	1.5252	-1.0194	-1.1905	-0.507	1.1354	-0.0321	0.7921	-0.24	0.6564	0.1641	-0.0069	0.522	-0.152	0.289	4.3017	14.1431	-66.7846
14	0.5983	-0.3185	0.4131	0.9125	0.018	2.1847	0.0372	-0.0033	0.1342	-0.2594	0.0064	-0.0042	-0.2269	0.0157	-0.0436	0.2452	0.0184	0.0344	0.0711	0.0141	0.114	6.5594	24.662	-52.7958
15	1.7744	-1.2138	-0.7595	1.9998	0.3487	2.5498	0.1978	-0.1354	0.427	-0.3972	-0.0569	-0.3683	-0.1266	0.3176	-0.1408	0.2111	-0.0417	0.064	0.0896	-0.0263	0.2451	4.4798	44.1734	-42.04
16	7.2591	-0.6244	-4.3006	1.3768	2.2735	6.9017	-0.0366	-0.0664	0.6112	-0.3562	0.0463	-0.2237	-0.5518	-0.0621	-0.0097	0.3285	-0.0291	0.0197	0.0341	-0.0321	0.367	1.2444	52.1211	-39.7831
17	1.6032	0.6015	-0.5266	2.9146	0.9564	2.9379	-0.0303	0.0448	0.3913	-0.2264	-0.0265	0.1064	-0.3871	-0.1771	0.0569	0.2478	0.0973	0.0111	0.0412	0.0136	0.1614	-10.411	44.9642	-44.4179
18	1.2475	0.1831	-0.3201	1.4248	-0.0454	0.7659	0.0364	0.032	0.1402	-0.2276	-0.1033	0.0257	-0.2369	-0.1612	0.0669	0.1688	0.0652	-0.0408	0.0467	-0.0305	0.0772	-12.5378	33.4555	-43.0866
19	1.4789	-0.0118	-0.2442	1.0001	1.0101	1.0618	0.0557	-0.0689	0.219	-0.1822	-0.1093	0.086	-0.1643	-0.0929	0.0536	0.1936	0.0489	-0.0174	0.0538	0.0123	0.0959	-7.1165	29.6316	-45.5412
20	11.9929	-8.5998	1.7165	10.6672	-5.0983	3.806	-0.8698	-1.0011	-0.3235	1.5246	0.7686	0.3194	-0.8004	-0.0889	0.1013	0.3707	0.0478	0.0817	0.2965	0.0229	0.2223	-1.3943	29.4624	-24.5829
21	1.7433	-0.0443	-0.3611	0.534	-0.0016	0.9755	0.1005	-0.0349	0.1094	-0.1294	-0.0079	-0.1543	-0.0315	0.0978	-0.0926	0.136	0.0008	0.0527	0.0786	-0.0189	0.1063	5.65	28.2841	-40.4673
22	1.659	0.1416	-0.266	3.7753	1.7612	1.3997	-0.1847	-0.0359	-0.3223	-0.0076	-0.2488	0.6794	-0.1523	-0.3836	0.4336	0.2145	0.0225	-0.091	0.3969	-0.1256	0.4615	-34.1541	6.8627	-44.6962
23	6.3251	-0.4356	0.1787	5.3792	0.0087	0.8828	0.0765	0.2667	-0.1695	-0.4649	-0.2687	1.2712	0.1215	-0.3119	0.1923	0.1424	-0.0343	-0.184	0.4338	-0.1765	0.4721	-41.9484	10.2301	-45.6179
24	2.2815	1.2053	0.0699	2.8303	-1.6131	1.6925	-0.02	-0.0077	0.3107	-0.3404	0.0083	0.5237	0.2308	-0.1924	0.0116	0.0712	0.0456	-0.1106	0.2961	-0.1408	0.3788	-34.1319	21.2972	-40.6507
25	1.6293	0.3324	-0.3503	1.9143	-0.2909	0.4788	0.0995	-0.0455	0.0642	-0.1872	-0.162	0.3869	-0.1913	-0.1801	0.0625	0.152	0.0929	-0.1094	0.176	-0.0656	0.1667	-23.0518	23.1843	-42.4313
26	0.9444	0.0913	0.4311	1.5572	0.6869	0.752	0.0123	0.0224	-0.0215	-0.0805	-0.0185	0.0835	-0.1131	-0.0987	0.0062	0.0571	0.0344	-0.0585	0.1409	-0.0404	0.1491	-18.9647	17.6796	-41.2411
27	6.5149	-4.4751	-2.9428	8.6361	1.4927	5.6999	0.2456	1.1634	0.5817	-0.9269	-0.4433	-0.2689	-0.0455	-0.824	0.1978	0.3977	0.005	-0.1567	0.3552	0.0242	0.2225	-21.1884	14.2882	-62.4684
28	0.3256	-0.2788	-0.8953	2.2956	-0.1883	3.1454	0.0575	0.0919	-0.1297	-0.1525	-0.1573	0.3562	-0.0991	-0.1924	0.0997	0.0935	-0.0023	-0.0823	0.1757	-0.0516	0.1709	-18.386	5.6035	-47.628
29	3.6088	-1.0994	0.3608	4.0398	0.5618	2.6838	0.0654	-0.1564	0.1966	-0.1309	0.1191	-0.1767	-0.5685	0.3212	-0.1844	0.1591	-0.1041	0.0461	0.1434	0.0262	0.0782	32.1924	-4.4505	-19
30	5.0267	-0.1043	3.1746	2.8223	-0.0969	6.1861	-0.0045	0.3291	0.1965	-0.1508	0.0833	-0.2785	-0.7341	0.5283	-0.0788	0.1723	-0.0999	0.0366	0.1231	0.0559	0.1346	31.6826	-1.3747	-27.0726
31	2.5369	0.347	-1.3459	1.5082	-0.2521	1.802	-0.0282	0.3234	0.0182	-0.3526	0.0371	-0.0309	-0.1871	0.1244	-0.0089	0.1763	-0.0274	0.0093	0.1501	0.0194	0.0566	26.8829	-15.116	-28.1724
32	1.5148	0.6782	-0.425	1.0111	0.0428	1.4176	0.0093	-0.0431	-0.1105	-0.1693	0.0323	-0.0019	-0.0655	0.1014	-0.0416	0.0858	0.0339	-0.0227	0.0732	0.017	0.0808	21.6354	-21.4055	-20.1762
33	1.9207	-0.6008	-0.7006	1.9595	-0.0422	1.7934	-0.0856	-0.0655	0.2069	-0.0196	0.1326	0.1271	-0.0664	-0.0875	-0.047	0.0706	-0.0031	-0.0187	0.1419	0.0087	0.1123	19.871	-15.6533	-12.5189
34	1.7418	0.1139	-0.7972	2.5203	0.4954	1.6253	-0.1086	-0.1778	0.1215	0.0697	0.0992	0.035	-0.1366	0.2648	0.0094	0.0487	-0.0042	-0.0307	0.1512	-0.0001	0.0896	25.9697	-10.3508	-5.0333
35	3.3305	-0.0934	-0.285	1.8813	-1.2935	3.5528	-0.12	-0.0362	-0.1372	-0.2298	0.0812	0.1638	0.5062	-0.3499	0.0388	0.1778	-0.0638	0.02	0.0468	-0.0357	0.1317	2.3348	-48.7804	-11.0746
36	3.7316	0.8601	-1.8067	1.3408	-0.0183	5.0122	-0.1992	0.284	-0.3587	-0.097	0.0849	0.3008	0.9292	-0.4933	0.1143	0.2901	-0.0977	-0.0007	0.0681	-0.0306	0.2353	1.1533	-52.8423	-18.5765
37	2.5001	0.3382	-0.5714	1.5921	0.2212	1.5166	-0.0555	0.2291	-0.0545	-0.2606	-0.0095	0.1588	0.2751	-0.1989	0.065	0.1543	-0.0112	-0.0419	0.0654	-0.0387	0.1001	4.5204	-39.7706	-23.1843
38	2.0871	0.5481	-0.5275	0.6708	0.0557	1.5201	-0.0588	0.1074	-0.1228	-0.0466	0.019	0.0473	0.0582	-0.0751	0.0398	0.0765	0.023	-0.007	0.0199	-0.0216	0.0973	12.2689	-32.5937	-17.9519
39	0.1395	0.3115	-0.3674	2.0526	0.2353	1.8156	-0.0195	-0.0084	-0.0099	-0.0822	-0.0304	0.0488	0.0756	0.0065	0.0499	0.0785	0.0121	-0.023	0.0786	0.0145	0.1026	11.0605	-31.8776	-11.0846
40	6.5528	1.2056	2.4252	0.3149	1.234	8.2902	0.0105	0.6033	-0.6832	0.0135	0.2579	-0.1765	0.4907	1.4735	-0.2684	0.3906	0.1306	0.0453	0.2735	-0.0555	0.4201	26.5645	-47.3813	-9.3203
41	0.9549	-0.8115	-0.2559	1.454	0.363	1.3279	-0.0246	-0.1155	-0.1306	0.0769	-0.0358	0.0911	0.258	-0.0051	0.0605	0.1649	0.0089	0.037	0.0685	0.0244	0.0946	12.6418	-41.4142	-0.8918
42	2.1608	-1.4217	0.3724	3.106	0.1555	1.946	0.0226	-0.1338	-0.1048	0.1771	-0.1299	0.26	0.4229	-0.2541	0.1073	0.2252	-0.0519	0.1039	0.1109	0.0268	0.0962	-0.4817	-39.445	17.3736
43	3.3251	0.0115	0.3872	3.8177	3.5285	3.4962	-0.0533	-0.4496	-0.3647	0.4189	-0.0801	0.3306	0.3844	-0.3173	0.1334	0.3705	-0.0856	0.1432	0.2839	0.143	0.1912	-3.0941	-39.2642	25.5293
44	2.2759	-0.2106	-1.0952	1.1827	0.5784	2.0946	0.0032	-0.3755	-0.0879	0.2976	-0.1193	-0.0663	0.3471	0.0809	0.1161	0.2659	0.0226	0.0413	0.1509	0.0489	0.03	10.8848	-34.8599	26.111
45	1.2312	0.3406	0.0271	1.8207	0.3882	1.0975	0.0114	-0.2376	-0.0714	0.3577	0.0425	0.0453	0.1816	0.1061	-0.0539	0.1354	0.0467	0.0287	0.1267	0.0215	0.021	16.7204	-28.8985	18.1426
46	1.4861	-0.0199	-0.5176	0.6393	0.6378	0.9875	0.0474	-0.1413	0.0314	0.0933	-0.0657	-0.057	0.1604	0.0532	0.0183	0.1524	0.049	0.028	0.1115	0.0281	0.0602	15.9338	-31.1951	11.7704
47	3.0889	2.2046	4.4676	4.3536	-1.44	17.1915	-0.1714	-0.3226	0.3555	0.4076	0.2418	0.3813	-2.0539	-0.7579	-0.0704	0.4027	0.0253	0.1205	0.2478	-0.0628	0.2851	0.014	-16.6267	10.3368
48	1.3438	0.2403	1.2408	1.4323	0.8423	1.4792	0.1357	-0.0842	-0.0102	-0.1997	-0.1792	0.1117	0.1238	-0.1385	0.0435	0.2028	0.021	0.0426	0.1032	0.011	0.1236	4.4999	-32.0082	3.8544
49	2.2891	-0.6548	-0.0097	5.0474	0.0222	3.0095	-0.1042	-0.1599	0.1321	0.331	0.129	-0.4239	-0.3517	0.6917	-0.0248	0.094	-0.1207	-0.0563	0.4017	-0.0607	0.1283	44.1126	-10.2306	8.737
50	4.4735	-0.5742	0.5253	2.103	-1.7275	5.7887	0.0702	-0.3331	0.0158	0.4669	-0.045	-0.5873	-0.5481	0.9822	-0.0253	0.1999	-0.1847	-0.1455	0.5262	-0.1234	0.2976	48.7388	-9.1234	16.0519
51	3.7736	1.2603	0.2629	3.4468	-1.9597	2.353	0.1089	-0.5285	0.0639	0.3655	-0.1008	-0.2556	-0.2417	0.3597	-0.0081	0.1438	-0.0572	-0.0522	0.4017	-0.103	0.0765	35.762	-12.4418	20.6259
52	1.0532	0.998	0.1508	1.1237	0.6133	1.9527	0.0693	-0.2127	0.0434	0.1256	0.0029	0.0181	0.0405	0.37	-0.0722	0.0978	0.0591	-0.0329	0.3083	-0.0096	0.0704	28.0381	-19.5753	15.5694
53	2.2027	-0.6072	-0.262	0.733	0.0044	1.8908	-0.1062	-0.2081	0.0823	0.2465	0.057	-0.2031	-0.1623	0.2535	0.0492	0.108	-0.0075	-0.0649	0.2072	-0.0155	0.0793	26.9632	-18.1902	9.2467
54	2.6317	-0.4704	-0.1727	5.3052	2.7513	7.2713	0.2352	-0.3385	-0.4443	0.2121	0.059	-0.6832	0.8574	0.551	-0.2942	0.1685	0.0837	-0.0982	0.2968	0.0908	0.3164	41.9012	-33.1976	5.3793
55	0.5306	0.4653	-0.2354	1.1031	-0.2527	1.8029	0.0485	-0.111	-0.0334	0.0757	0.0072	-0.1125	-0.0368	0.3593	-0.0557	0.0185	0.016	-0.0197	0.1855	-0.0033	0.092	35.2659	-18.8178	-1.6634

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 - 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 - 193
54	X-RAY DIFFRACTION	54	H	194 - 214
55	X-RAY DIFFRACTION	55	H	215 - 256

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