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

ID or keywords:

Entry

Database: PDB / ID: 4bnl

Title

Crystal structure of S. aureus FabI in complex with NADP and 2- phenoxy-5-(2-propenyl)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: 2.15 Å

Authors

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

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	4bnl.cif.gz	839.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4bnl.ent.gz	704.4 KB	Display	PDB format
PDBx/mmJSON format	4bnl.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4bnl_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	4bnl_full_validation.pdf.gz	3.1 MB	Display
Data in XML	4bnl_validation.xml.gz	92.3 KB	Display
Data in CIF	4bnl_validation.cif.gz	123.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bnl ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bnl	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bngC 4bnhC 4bniC 4bnjC 4bnkC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bni-2 4bnh-1 4bnn-2 4d41-1 4d42-1 5g0v-d 4bnm-1 1dfh-1 4bnh-2 4bnj-2 4d44-2 4bng-1 4ali-2 6yur-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)	89.810, 94.510, 94.930
Angle α, β, γ (deg.)	97.92, 112.85, 97.02
Int Tables number	1
Space group name H-M	P1

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENOYL-ACP REDUCTASE / ENR 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 Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-W1G / 2-PHENOXY-5-(2-PROPENYL)PHENOL Mass: 226.270 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₅H₁₄O₂
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1133 / 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: 2.9 Å³/Da / Density % sol: 58 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 40% 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: 2.15→42.8 Å / Num. obs: 147365 / % possible obs: 96.9 % / Observed criterion σ(I): 6 / Redundancy: 2 % / R_merge(I) obs: 0.07 / Net I/σ(I): 6.6
Reflection shell	Resolution: 2.15→2.27 Å / Redundancy: 2 % / R_merge(I) obs: 0.4 / Mean I/σ(I) obs: 1.9 / % possible all: 96.2

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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→42.83 Å / Cor.coef. F_o:F_c: 0.973 / Cor.coef. F_o:F_c free: 0.951 / SU B: 9.855 / SU ML: 0.117 / Cross valid method: THROUGHOUT / ESU R: 0.165 / ESU R Free: 0.155 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19621	7419	5 %	RANDOM
R_work	0.14592	-	-	-
obs	0.14842	139942	96.9 %	-

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: 34.514 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.78 Å²	0.01 Å²	0.17 Å²
2-	-	-1.69 Å²	-1.33 Å²
3-	-	-	-1.32 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→42.83 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15675	0	600	1133	17408

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	17023
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.834	2.008	23052
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.861	5	2127
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.88	24.843	764
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.885	15	2982
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.292	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	2580
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	12733
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	1.431	1.5	10367
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.219	2	16609
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.085	3	6656
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.023	4.5	6421
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	0.291	543	-
R_work	0.249	10256	-
obs	-	-	96.15 %

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	2.9898	-0.3204	0.5801	1.683	0.9161	2.5343	0.1381	0.1322	-0.0943	-0.4158	-0.203	0.3355	-0.3459	-0.2919	0.0649	0.1303	0.0453	-0.1019	0.09	0.0168	0.1495	-35.1554	3.7081	20.1392
2	2.8308	1.2546	0.7093	4.4622	1.0508	2.3114	-0.0111	0.1303	0.2214	-0.6158	-0.1002	0.3485	-0.4077	-0.1318	0.1113	0.2376	0.0731	-0.0902	0.1132	0.0635	0.1313	-34.0572	12.4796	18.933
3	1.7941	-0.6111	0.7152	1.3822	-0.1478	1.3341	0.0117	0.1116	0.2249	-0.0841	-0.1037	0.1998	-0.4051	-0.0953	0.092	0.1819	0.017	-0.0126	0.1103	0.02	0.1747	-29.5077	10.6743	32.362
4	1.9839	-0.4918	0.2366	1.4826	-0.029	1.0787	-0.0156	-0.0553	0.0415	0.0232	-0.057	0.1329	-0.1623	-0.0768	0.0727	0.1207	-0.0259	0.0337	0.1003	0.0188	0.104	-24.1813	1.612	36.9875
5	0.6306	-0.2866	-0.2907	1.8634	0.1288	1.2055	-0.1127	0.0013	-0.0945	-0.0047	-0.0229	0.1426	-0.024	-0.0995	0.1355	0.1138	-0.0217	0.0193	0.1372	0.0052	0.1392	-27.7557	-4.7844	35.5896
6	6.7536	-1.3487	-2.6482	6.4801	4.6256	4.3595	0.1648	0.3079	0.1741	-0.7345	0.5548	-1.6253	-0.5328	0.3662	-0.7196	0.2502	-0.0724	0.1375	0.3228	-0.02	0.6459	-13.264	-4.6775	18.9893
7	1.6412	-0.2723	-0.1936	1.9417	0.306	2.1111	-0.0295	0.1072	-0.1427	-0.2345	-0.1046	0.2112	-0.0044	-0.0838	0.1341	0.0719	-0.0219	-0.0448	0.1163	-0.0141	0.1479	-29.1431	-11.0242	23.0617
8	3.4949	-1.1807	-0.2229	3.1831	0.3202	2.5465	-0.0627	-0.1542	-0.1762	0.7197	0.0359	-0.1838	0.1739	0.1226	0.0268	0.247	0.0342	-0.0586	0.1311	0.0047	0.031	-5.9118	-12.5909	61.9429
9	3.1901	-1.4667	-0.8296	4.3254	2.2832	3.0329	-0.0075	-0.4245	0.1244	0.8282	0.0653	-0.2882	0.3626	0.1797	-0.0579	0.2821	0.0005	-0.0704	0.2307	0.0132	0.0292	-4.4287	-6.2958	67.4468
10	1.5711	-0.4104	0.3074	1.1973	0.4675	1.5932	-0.0264	-0.138	0.2265	0.2988	0.089	-0.1595	-0.1425	0.2258	-0.0626	0.1581	-0.0285	-0.0159	0.1774	-0.0015	0.1057	-7.6656	0.6559	55.5523
11	1.901	-0.4838	0.2136	1.3572	0.3567	1.0913	0.0415	-0.0632	0.0507	0.1264	-0.0352	-0.0873	-0.1259	0.069	-0.0063	0.1402	-0.0248	0.0285	0.1287	0.0136	0.057	-15.1539	-2.8051	47.5218
12	0.8805	-0.4963	-0.3933	1.3776	0.6433	2.6975	-0.0767	-0.0167	0.0319	0.2398	0.0437	-0.0196	0.0864	-0.0134	0.033	0.1395	-0.0198	0.0151	0.103	0.031	0.1017	-14.2076	-9.4887	45.3359
13	6.9678	1.75	-1.4077	8.5037	1.8072	0.8732	0.2668	-0.6832	0.5028	0.643	-0.654	1.808	0.1317	-0.0658	0.3873	0.5602	-0.0141	0.1808	0.5287	-0.0622	0.4117	-29.5279	-14.254	60.1023
14	0.1009	0.031	-0.0032	1.7699	0.5569	2.0011	-0.0263	-0.1118	-0.016	0.3382	0.0282	0.0728	0.2615	0.0356	-0.0019	0.2109	0.0193	0.0378	0.137	0.0409	0.0964	-15.9751	-21.449	52.4293
15	2.759	-0.001	0.0506	2.2321	2.7566	3.5227	0.1535	-0.103	-0.2524	0.4214	0.1152	-0.2741	0.4075	0.1465	-0.2686	0.3073	0.1035	-0.0811	0.0914	0.0453	0.1506	-2.5519	-38.7523	46.4803
16	2.6088	0.1885	0.8453	3.6707	4.2568	7.53	-0.1331	-0.075	-0.3569	0.5266	0.1894	-0.5305	0.6027	0.3958	-0.0563	0.3141	0.1346	-0.0672	0.1216	0.0712	0.3267	-0.2564	-46.8776	44.6447
17	2.0888	-0.5928	-0.5198	1.7901	0.2274	1.1965	0.0387	-0.0292	-0.4753	0.2334	-0.0008	0.0678	0.3901	0.0729	-0.038	0.3033	0.0511	0.0156	0.0113	0.0185	0.1984	-14.0206	-46.374	40.5165
18	0.9942	-0.2039	0.6432	1.8601	0.1677	2.6527	0.0649	-0.0321	-0.2535	0.253	-0.0363	0.1866	0.207	0.0579	-0.0286	0.1345	0.0237	0.0404	0.045	0.0042	0.19	-19.7306	-37.5268	36.2694
19	1.5253	-0.1498	-0.4337	1.0892	0.7463	1.6291	-0.0196	-0.0301	-0.2378	0.207	0.0043	0.1305	0.1759	0.0885	0.0153	0.1983	0.0223	0.0624	0.073	0.0306	0.1611	-18.9592	-31.691	39.9505
20	3.0189	5.3525	0.1311	11.8228	-2.8526	4.439	-0.4951	0.2875	-0.1621	-1.488	0.3343	-0.4389	0.3968	0.2689	0.1608	0.5082	0.0758	0.1026	0.3498	-0.0249	0.2648	-3.0739	-27.0453	26.0823
21	0.7161	0.1125	0.2385	1.7288	0.7584	0.9857	0.0066	-0.01	-0.0813	0.2742	0.0606	-0.1533	0.0944	0.1668	-0.0672	0.1384	0.0295	-0.0047	0.1336	0.0154	0.1076	-7.5266	-24.0831	42.3601
22	1.9513	-0.2734	-1.5557	5.9455	0.0147	5.8807	-0.0415	0.1798	-0.1876	-0.4064	-0.1752	0.8857	0.0247	-0.4983	0.2166	0.0837	-0.0395	-0.1599	0.2912	-0.1341	0.5039	-46.964	-24.5869	20.2392
23	3.9237	2.0553	0.1907	6.9623	0.9222	0.2025	0.0939	-0.0553	-0.036	-0.5124	-0.2597	0.8526	0.0129	-0.2462	0.1658	0.2661	-0.1434	-0.2371	0.6172	-0.2262	0.6299	-51.6087	-31.5987	17.4095
24	3.4442	-0.37	0.9618	2.9001	-1.842	2.8692	0.1918	0.1938	-0.5023	-0.2319	-0.1382	0.4774	0.4926	-0.2673	-0.0536	0.1532	-0.0717	-0.0862	0.1421	-0.1538	0.4179	-38.7782	-36.6504	19.8064
25	0.9329	-0.4192	0.6161	2.284	0.2002	1.193	0.0612	0.0901	-0.3345	-0.0252	-0.1324	0.3885	0.1915	-0.0349	0.0712	0.0534	-0.035	0.0111	0.0756	-0.0508	0.265	-31.0439	-33.2558	27.7106
26	1.6197	0.1953	-0.1545	2.1106	-0.8251	1.3514	-0.017	0.0375	-0.2258	0.0423	-0.0939	0.2109	0.1849	-0.1876	0.1109	0.1318	-0.0391	-0.0329	0.1372	-0.0564	0.2454	-30.0778	-26.5552	27.8247
27	1.2399	-0.1218	1.1209	3.6543	0.6284	1.2189	0.1257	-0.2846	-0.2034	0.3532	-0.1502	0.6249	0.2335	-0.3347	0.0245	0.1041	-0.0768	0.0698	0.1935	-0.0262	0.3487	-40.5309	-19.4975	34.9415
28	2.7758	-0.2608	-0.3138	3.1988	-0.8887	1.3307	-0.2796	-0.5275	-0.1771	0.1418	0.1681	-0.1463	0.1098	0.3877	0.1115	0.0753	0.0694	-0.0297	0.2922	0.0506	0.1233	9.9013	18.8503	32.218
29	6.3582	1.7777	-0.5573	3.5175	-0.4345	2.8926	-0.282	-0.7198	-0.2141	0.3809	0.136	-0.234	0.4035	0.4361	0.1461	0.1904	0.0969	-0.043	0.2647	0.0926	0.0814	5.9606	15.0188	39.0958
30	1.3477	-0.0584	0.4138	1.126	0.0778	2.9411	0.0059	-0.3655	-0.0498	0.3283	0.0427	0.0269	-0.1006	-0.0479	-0.0487	0.1192	0.0036	0.0098	0.1631	0.0404	0.0925	-3.5225	24.8774	34.6142
31	1.9134	-0.0808	0.3514	0.8922	0.5763	1.7081	-0.006	-0.1433	0.0221	0.1348	0.0902	-0.0011	-0.1383	0.084	-0.0841	0.1181	-0.005	-0.0026	0.0828	0.046	0.1159	-5.6608	28.1509	23.2645
32	0.6452	0.056	-0.1434	1.9694	0.3797	1.5589	-0.041	-0.1465	0.0216	0.0799	0.0707	-0.0096	-0.0883	0.0334	-0.0298	0.1071	-0.0034	-0.0068	0.1036	0.0033	0.1087	0.4346	29.9493	20.1239
33	5.1837	-0.0799	-4.0475	3.7798	3.1531	7.6441	-0.5859	0.7546	-0.5544	0.1164	0.0822	0.1507	0.8228	-1.1213	0.5036	0.2482	-0.1162	0.013	0.3505	0.0115	0.3462	-0.6518	9.4905	13.096
34	2.121	0.0956	-0.0654	1.1033	-0.2705	0.1711	-0.0434	-0.1815	-0.0773	-0.1039	0.0381	-0.1105	-0.0048	0.1409	0.0053	0.1038	-0.0325	-0.0268	0.2373	0.0038	0.1828	10.8357	21.8984	16.017
35	1.7337	-0.3356	-0.5763	2.6648	0.0873	2.5617	0.1305	0.3393	0.1163	-0.186	-0.0601	0.269	-0.4085	-0.43	-0.0704	0.2084	0.1876	-0.0514	0.2192	0.0232	0.1577	-25.0151	44.2415	0.5646
36	2.3316	-0.3285	-0.8713	2.3065	1.9144	5.1347	0.3628	0.324	0.331	-0.2748	-0.2121	0.3788	-0.8297	-0.9322	-0.1506	0.2526	0.2275	-0.0727	0.3418	0.0232	0.368	-32.0607	46.5405	4.8514
37	2.0638	-0.3503	-0.2861	2.1913	1.495	2.3593	0	0.0823	0.0167	0.0501	-0.0728	0.2831	-0.3629	-0.4397	0.0728	0.1485	0.1058	-0.0225	0.1888	0.0065	0.2104	-26.4828	36.446	12.9707
38	1.633	-0.197	0.2133	0.4571	0.2602	1.9544	0.0061	0.0342	-0.0792	0.0469	0.0041	0.1227	-0.1564	-0.1855	-0.0102	0.0903	0.0569	-0.0145	0.0779	0.0044	0.149	-15.3953	34.0247	14.3662
39	0.7521	-1.0915	-0.4137	1.6459	0.3944	2.2579	0.0528	0.0403	0.0077	-0.0752	-0.0498	0.0622	-0.2588	-0.152	-0.003	0.1182	0.029	-0.0091	0.1224	0.0291	0.1529	-11.837	33.5815	8.5592
40	14.2295	7.4231	-5.3694	4.6702	-0.543	8.7347	0.6836	-1.2477	1.2836	0.1966	-0.4333	0.6341	-0.6708	0.7603	-0.2502	0.6175	0.0717	0.0737	0.3221	-0.1584	0.484	-6.9695	54.1242	11.6731
41	1.1447	0.1451	-0.7376	1.4947	0.4563	1.0218	0.1288	0.1803	0.1263	-0.1364	-0.0545	0.0297	-0.3759	-0.1213	-0.0743	0.2498	0.0429	0.0083	0.1077	0.0294	0.1251	-8.8277	42.7897	-1.244
42	2.2227	-0.0344	-1.1354	1.8744	-0.213	2.78	0.1533	0.523	0.0409	-0.2355	-0.0497	0.1651	-0.312	-0.3405	-0.1036	0.21	0.0844	-0.0358	0.2326	0.0294	0.0296	-6.7668	35.7645	-22.7195
43	4.4647	-3.6649	-2.4557	5.666	2.9515	3.8185	0.2236	0.6706	0.1178	-0.5354	-0.261	-0.019	-0.5301	-0.585	0.0374	0.3045	0.0158	-0.0111	0.3431	0.0677	0.0254	-3.3273	35.3821	-30.7494
44	1.1729	0.0978	0.1544	1.0391	-0.3181	2.5871	0.0451	0.3139	0.1151	-0.4051	0.049	-0.1187	-0.3837	0.1125	-0.0942	0.2755	-0.0127	0.086	0.1711	0.0549	0.0502	8.361	37.9565	-22.6827
45	1.7985	-0.8606	-0.1938	1.8287	-0.1606	1.2425	0.0983	0.1701	0.1016	-0.2675	0.0184	-0.08	-0.3143	0.1301	-0.1167	0.1883	-0.0613	0.0289	0.1243	-0.0072	0.0406	10.3497	34.7763	-11.9195
46	1.3513	-0.2497	-0.1726	1.2634	1.1356	1.1191	0.0697	0.1932	0.0426	-0.1276	0.0055	-0.0565	-0.2351	0.0759	-0.0752	0.2392	-0.0261	0.0275	0.1369	0.0222	0.1061	4.8495	36.432	-7.7389
47	7.328	3.118	-5.8336	4.7428	-3.6914	7.5632	-0.7901	0.1664	-0.7594	-0.511	0.0901	-0.2727	1.026	0.1257	0.7001	0.2065	0.0359	0.0256	0.1138	-0.0522	0.1653	-1.1288	16.1279	-11.7346
48	1.2979	-0.2222	-0.7817	1.0054	0.3748	0.7476	0.0337	0.2439	-0.0194	0.0098	-0.0703	0.0701	-0.2022	-0.2352	0.0366	0.1765	0.0473	-0.0334	0.147	-0.0025	0.1067	-8.1139	31.3656	-7.455
49	1.8587	0.9024	-0.1408	4.7742	0.059	2.6742	-0.1277	-0.2697	0.0034	0.1879	0.293	-0.3925	-0.2425	0.5834	-0.1653	0.0647	-0.0412	-0.0608	0.4113	-0.1109	0.3347	31.6523	31.2919	14.316
50	4.7603	1.5567	-0.7545	2.6522	-0.8584	7.5845	-0.0369	-0.2034	0.1705	0.2207	0.0081	-0.5739	-0.6078	1.0861	0.0288	0.078	-0.0909	-0.1014	0.5553	-0.1841	0.465	39.5505	32.7088	10.9749
51	2.4423	-1.4044	0.7991	4.452	-1.2574	2.6397	0.0485	0.0284	0.1326	-0.1538	0.0795	-0.4968	-0.1671	0.7123	-0.128	0.0455	-0.117	0.0387	0.3493	-0.1245	0.2718	31.5989	30.2639	-0.5383
52	1.9754	-0.7935	0.009	1.4579	-0.3259	1.333	0.0623	0.0452	0.0206	-0.2042	0.1145	-0.162	-0.1886	0.3713	-0.1767	0.0891	-0.1063	0.0358	0.162	-0.0708	0.138	20.6979	31.9885	-1.8567
53	1.9248	0.1843	0.0549	2.0941	-0.1758	2.1124	0.018	-0.0683	0.3845	0.1281	0.0954	-0.2394	-0.5157	0.1854	-0.1134	0.1508	-0.081	0.0146	0.229	-0.0297	0.2085	17.3863	37.0919	5.8115
54	0.5731	-0.0991	-0.114	1.8267	-0.2575	0.8879	-0.0427	-0.1931	0.0404	0.0241	0.1769	-0.105	-0.2192	0.3613	-0.1342	0.1055	-0.08	-0.0247	0.2243	-0.0679	0.1535	15.9036	33.5732	16.3396

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 - 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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