PDB-4d44: Crystal structure of S. aureus FabI in complex with NADP and 5-et...

ID or keywords:

Entry

Database: PDB / ID: 4d44

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol

Components

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

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY /

FATTY ACID BIOSYNTHESIS /

LIPID SYNTHESIS / SAFABI /

FABI

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 N315 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Schiebel, J. / Chang, A. / Tonge, P.J. / Sotriffer, C.A. / Kisker, C.

Citation

Journal: Biochemistry / Year: 2015
Title: An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Authors: Schiebel, J. / Chang, A. / Merget, B. / Bommineni, G.R. / Yu, W. / Spagnuolo, L.A. / Baxter, M.V. / Tareilus, M. / Tonge, P.J. / Kisker, C. / Sotriffer, C.A.

History

Deposition	Oct 26, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 4, 2015	Provider: repository / Type: Initial release
Revision 1.1	Apr 15, 2015	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	4d44.cif.gz	845.7 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/4d44 ftp://data.pdbj.org/pub/pdb/validation_reports/d4/4d44	HTTPS FTP

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Related structure data

Related structure data	4d41C 4d42C 4d43C 4d45C 4d46C 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4d41-2 4bnj-2 4alj-2 4d42-1 4bni-1 4alk-1 4d45-1 4bnf-1 4bnh-1 3ojf-d 6yur-3 4bng-2 4bnm-1 4d42-2 6tbb-2 6tbb-1 6tbc-1 4d43-2 2qio-d 4alj-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

259 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
130 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)	89.970, 94.740, 94.800
Angle α, β, γ (deg.)	98.06, 97.38, 112.18
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#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 N315 (bacteria) Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0J9X1Y0*PLUS, EC: 1.3.1.10, enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific)

#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 N315 (bacteria)
Plasmid: PETM-11 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0J9X1Y0*PLUS, EC: 1.3.1.10, enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific)

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Non-polymers , 5 types, 1373 molecules

#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-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#4: Chemical	ChemComp-JA3 / 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol Mass: 251.229 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₃H₁₁F₂NO₂
#5: Chemical	ChemComp-GLU / GLUTAMIC ACID / Glutamic acid Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1343 / 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: 57.89 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 41% 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 22, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 1.8→33.64 Å / Num. obs: 254237 / % possible obs: 97.5 % / Observed criterion σ(I): 6 / Redundancy: 4 % / R_merge(I) obs: 0.07 / Net I/σ(I): 11.4
Reflection shell	Resolution: 1.8→1.9 Å / Redundancy: 4 % / R_merge(I) obs: 0.62 / Mean I/σ(I) obs: 2.3 / % possible all: 96.4

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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: 1.8→33.64 Å / Cor.coef. F_o:F_c: 0.978 / Cor.coef. F_o:F_c free: 0.968 / SU B: 4.21 / SU ML: 0.062 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.086 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.17029	12770	5 %	RANDOM
R_work	0.14033	-	-	-
obs	0.14184	241457	97.49 %	-

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: 28.788 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.88 Å²	-0.12 Å²	-0.19 Å²
2-	-	-0.8 Å²	-1 Å²
3-	-	-	-1.49 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→33.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15640	0	652	1343	17635

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	17174
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.873	2.004	23274
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.11	5	2144
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.95	24.742	776
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.985	15	3008
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.837	15	112
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2	2592
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.02	13272
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	1.536	1.5	10448
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.344	2	16738
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.178	3	6726
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.415	4.5	6512
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: 1.8→1.847 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.302	937	-
R_work	0.266	17641	-
obs	-	-	96.34 %

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	3.3528	0.1282	0.7481	1.9177	-0.2369	2.5286	0.007	-0.0555	0.1602	-0.0482	0.0305	-0.1163	-0.4395	0.3336	-0.0375	0.1185	-0.0869	0.0172	0.1282	0.0225	0.0989	34.5354	-18.8767	-6.1761
2	2.854	-0.3253	1.8834	0.7334	0.2672	3.8193	-0.0079	0.2197	0.2736	-0.2076	-0.0277	-0.1244	-0.5597	0.3605	0.0356	0.1867	-0.0915	0.0567	0.1259	0.0508	0.1303	33.5786	-15.9165	-14.5596
3	0.7935	0.1929	-0.1252	0.9346	-0.2711	0.9594	-0.0112	0.1552	0.0572	-0.2571	0.0307	-0.0784	-0.0819	0.2027	-0.0195	0.138	-0.0109	0.0183	0.1625	0.0195	0.1141	29.1075	-29.4858	-15.4906
4	0.996	0.3524	-0.2461	0.8792	-0.0467	1.0547	-0.0077	0.035	-0.012	-0.1481	0.0311	-0.0128	0.0149	0.1538	-0.0233	0.0992	0.0355	-0.0057	0.0834	0.0124	0.0865	23.4453	-35.8847	-7.2058
5	0.6683	-0.32	0.1461	1.02	0.0011	1.1846	0.0445	0.0153	0.0067	-0.041	0.0054	-0.0426	-0.0173	0.1456	-0.0499	0.0617	0.0214	0.0074	0.0969	0.0082	0.0956	26.9425	-35.8057	-1.0677
6	3.5113	0.2568	-1.7263	0.7809	0.9486	10.1599	0.0599	0.1061	0.288	-0.085	-0.0009	0.1208	-0.3492	-0.808	-0.059	0.1045	0.0544	0.0003	0.0872	0.0236	0.1411	12.87	-19.6977	2.8301
7	0.7605	-0.1401	0.2505	0.7603	-0.0384	1.1632	-0.0021	-0.0653	0.0244	0.0578	0.0071	-0.0265	-0.1891	0.1862	-0.005	0.0693	-0.0236	0.0033	0.1157	-0.0072	0.1037	28.2643	-24.9813	7.8319
8	2.3591	0.0096	-0.4589	2.103	0.3756	2.8184	-0.0034	-0.0778	-0.1687	0.0341	-0.001	0.1497	0.5958	-0.2125	0.0044	0.1681	-0.0625	0.0005	0.036	-0.0095	0.1403	5.0195	-63.3478	1.1301
9	2.9466	-0.5068	-1.7618	1.6156	0.4692	4.2686	0.0531	0.0952	-0.3268	-0.0141	-0.1023	0.2291	0.622	-0.2267	0.0492	0.2106	-0.0789	-0.0315	0.052	-0.0432	0.1848	3.4255	-67.2237	-6.2448
10	2.1724	0.227	-0.0347	0.8418	0.3405	1.2049	-0.0561	0.1981	-0.0947	-0.161	-0.0112	0.1596	0.226	-0.173	0.0673	0.158	-0.0132	-0.0352	0.097	-0.0219	0.1568	6.9292	-54.1206	-10.5132
11	1.6924	0.6284	-0.218	0.9119	0.0238	1.0157	-0.0219	0.0297	-0.0054	-0.1437	-0.0001	0.1113	0.1103	-0.0698	0.022	0.1005	0.0385	-0.0193	0.0466	-0.0105	0.1071	14.5292	-47.0058	-5.382
12	0.5896	-0.2277	-0.028	0.9314	0.204	1.1381	-0.0317	0.0159	-0.0662	0.0117	0.006	0.0708	0.0925	-0.0209	0.0257	0.083	0.0258	-0.0059	0.0575	-0.0004	0.1145	13.4713	-46.2138	1.6163
13	4.1508	-0.5758	2.2045	1.18	0.0132	11.1165	0.0457	0.4249	-0.2752	-0.1242	0.0851	-0.1063	0.4375	1.0529	-0.1308	0.2185	0.1056	0.0428	0.1603	-0.0231	0.225	28.3224	-61.7221	3.1223
14	0.5585	-0.0194	-0.0278	0.5859	0.06	1.22	0.0121	-0.0608	-0.0546	0.099	-0.0276	0.0292	0.2908	0.0204	0.0155	0.1352	0.0289	0.0167	0.0783	0.0186	0.1259	14.8466	-55.4079	11.9366
15	1.9596	-0.2565	0.2056	2.2231	0.0991	2.5693	0.0618	-0.168	-0.1318	0.1683	-0.0451	0.1176	0.3884	-0.2964	-0.0167	0.1542	-0.065	0.0735	0.09	0.0224	0.0888	1.8303	-53.3521	30.2459
16	0.5687	-0.2793	-0.1785	3.0816	2.0232	3.9861	-0.0802	-0.2232	-0.1487	0.3956	0.0154	0.2663	0.4696	-0.4093	0.0648	0.2171	-0.0829	0.1018	0.1985	0.057	0.1284	-0.505	-53.1188	38.7
17	0.9057	0.5023	-0.2713	1.7829	-0.5359	1.5552	0.064	-0.327	-0.1113	0.3224	-0.0854	0.0639	0.2306	0.0438	0.0214	0.1774	0.0024	0.0434	0.1305	0.0533	0.0404	13.1021	-49.4923	38.8819
18	0.8764	0.2477	-0.1086	1.5768	0.1115	1.2893	0.0579	-0.2243	-0.0522	0.1668	-0.0407	0.0353	0.1226	0.1441	-0.0172	0.1012	0.0223	0.0247	0.1404	0.0158	0.0472	18.9749	-42.8819	30.9605
19	0.8929	-0.3699	-0.2321	0.9906	0.3573	1.2745	0.0108	-0.1172	-0.0562	0.1588	0.004	0.0372	0.1252	0.1021	-0.0148	0.1164	0.0317	0.0158	0.1053	0.0277	0.0842	18.2634	-45.7286	24.4824
20	1.8388	-0.0867	2.7807	2.8451	-0.932	14.0632	-0.0927	-0.1715	0.19	0.2439	-0.0693	0.2283	-0.9825	-0.3746	0.162	0.1377	0.0433	0.0725	0.0817	-0.0376	0.1589	2.3673	-31.2444	23.0913
21	0.6238	0.2948	-0.0331	0.4681	0.5165	1.4438	0.0123	-0.0135	0.0144	0.0788	-0.0578	0.1164	0.1482	-0.1624	0.0455	0.0994	0.0073	0.0274	0.0845	0.0073	0.1253	6.7746	-46.4698	16.5377
22	1.5712	0.0616	0.3726	1.6991	0.3701	2.5548	-0.0051	-0.1541	0.1159	0.1204	0.0828	-0.2038	-0.3343	0.5989	-0.0777	0.0773	-0.1261	-0.0319	0.3525	-0.0417	0.1659	46.3813	-24.8749	21.4811
23	3.4824	0.7514	-0.6232	2.0309	-1.5391	6.2021	-0.0036	-0.351	-0.1184	0.2852	0.0153	-0.5009	-0.4686	0.8347	-0.0117	0.1323	-0.1437	-0.1008	0.4884	-0.1035	0.2617	50.9229	-23.5738	28.8138
24	1.5239	0.7858	-0.0916	1.5676	-0.2126	1.2325	0.1209	-0.4442	0.122	0.2859	-0.0783	-0.1713	-0.1839	0.4172	-0.0426	0.1073	-0.0843	-0.0416	0.3214	-0.0751	0.0676	38.1205	-27.2793	33.3954
25	0.8995	0.4901	-0.01	1.9199	0.1612	1.2275	0.0614	-0.2769	0.0487	0.1666	-0.0305	-0.0159	-0.0525	0.281	-0.0309	0.0473	-0.0056	-0.0239	0.1915	-0.0166	0.0451	30.3248	-34.036	28.6038
26	1.0505	-0.5302	0.0673	0.6544	-0.1551	0.9791	0.0189	-0.1633	0.0406	0.1563	0.037	-0.0696	-0.0724	0.208	-0.0559	0.092	-0.0055	-0.0092	0.1695	-0.0201	0.0939	29.2675	-32.839	22.0306
27	0.5881	-0.6091	-0.1943	2.6683	-0.2132	8.6265	0.0984	-0.1336	-0.1533	0.0994	-0.039	-0.3008	0.8097	0.6655	-0.0594	0.1571	0.1008	-0.0763	0.311	0.0573	0.22	44.217	-47.6747	18.3265
28	0.455	-0.0644	0.1072	0.9987	0.0734	1.6946	0.0195	-0.0846	-0.0017	0.0338	0.0125	-0.1204	-0.0603	0.3731	-0.032	0.0168	-0.0086	-0.0115	0.1816	-0.0038	0.0975	37.6186	-33.2952	11.0844
29	2.3574	-0.4849	-0.389	1.8592	-0.168	2.4828	-0.103	-0.0649	-0.3061	0.0789	-0.0097	0.3588	0.1913	-0.1844	0.1127	0.0664	-0.0447	0.0193	0.0691	0.0245	0.2033	-10.1911	-27.4721	-23.2384
30	4.1126	-0.8151	1.2797	2.2561	-0.0587	1.6547	-0.1218	-0.1439	-0.5494	0.2106	0.0374	0.3238	0.3074	-0.0807	0.0845	0.1477	-0.0416	0.0598	0.0434	0.0453	0.2269	-6.0631	-34.9053	-21.1669
31	0.7772	0.1061	-0.1869	1.3731	-0.0006	0.456	-0.0174	0.0026	-0.2766	-0.0796	-0.0451	0.0422	0.2278	0.0007	0.0625	0.1592	0.0043	0.0105	0.0805	0.0116	0.1521	3.2074	-28.6314	-29.7456
32	1.2349	0.24	0.1117	1.1351	0.3095	0.7287	-0.0213	0.0218	-0.156	-0.1448	-0.0384	-0.0112	0.0673	0.0257	0.0597	0.1101	0.0116	0.0081	0.0889	0.0295	0.0794	5.3005	-16.9995	-30.8697
33	0.7407	-0.4586	-0.1086	0.8863	0.0882	1.3792	0.0087	0.0458	-0.0746	-0.0948	-0.0545	0.0555	0.056	-0.0406	0.0458	0.1085	-0.0012	-0.0071	0.0824	0.0059	0.0737	-0.5893	-13.2821	-32.1469
34	4.3999	-2.7846	-0.2317	6.1027	2.3357	2.2681	-0.2861	-0.4754	0.1827	0.5326	0.3643	-0.4295	0.1817	0.0824	-0.0782	0.0984	0.0237	-0.0346	0.1453	0.0229	0.0612	0.3166	-10.3242	-10.5991
35	1.2347	-0.292	0.0838	0.8614	0.01	0.7622	-0.0431	-0.0435	-0.0978	0.0006	0.0146	0.1875	-0.003	-0.0868	0.0285	0.0662	-0.0028	-0.0122	0.1047	0.0072	0.1177	-11.2005	-10.9187	-23.1857
36	2.0906	-0.1785	0.385	3.3328	0.4848	3.4248	0.1143	0.0989	0.3705	-0.3256	-0.0199	-0.3875	-0.2412	0.1895	-0.0944	0.1627	-0.0651	0.1416	0.1087	0.0016	0.181	25.1108	8.5771	-41.956
37	1.4505	-0.5334	0.0692	4.709	2.1244	2.4405	0.1665	0.1846	0.2959	-0.4594	0.0882	-0.6282	-0.1958	0.351	-0.2547	0.1694	-0.0909	0.175	0.2395	-0.0046	0.2419	32.0135	4.9622	-44.9625
38	1.4777	0.0468	0.2921	0.8925	0.5306	1.4475	0.0466	-0.0415	0.0455	-0.2329	0.0463	-0.341	-0.0866	0.2925	-0.0929	0.1134	-0.029	0.0783	0.1768	-0.0137	0.1563	26.6231	-5.1379	-36.6546
39	1.3338	0.3213	0.0763	1.3891	0.5041	0.8301	-0.0104	-0.0463	-0.0021	-0.1598	0.019	-0.1746	-0.0192	0.1375	-0.0087	0.0999	0.0008	0.0454	0.1119	0.0125	0.0532	15.4092	-7.0908	-34.545
40	0.6538	-0.3333	-0.2573	0.9459	0.0028	1.1828	0.011	-0.0231	0.0162	-0.1476	0.0285	-0.1097	-0.0633	0.0749	-0.0395	0.1086	-0.0095	0.0259	0.0979	0.01	0.0694	11.8946	-1.2529	-32.651
41	7.0623	-3.7823	0.892	5.9597	0.7197	1.9465	0.3938	0.5982	-0.5608	-0.6881	-0.3318	0.2554	-0.1043	0.0622	-0.062	0.3619	0.0207	0.0191	0.1797	-0.0296	0.0558	6.8426	-0.236	-53.7028
42	0.5727	-0.3555	-0.3441	0.8407	0.3089	0.6675	0.1035	0.0503	0.127	-0.2672	-0.0417	-0.1205	-0.1564	0.0035	-0.0618	0.2007	-0.0045	0.0404	0.0779	0.0173	0.0777	8.7422	10.1591	-40.2145
43	2.3697	-0.6645	-0.3243	2.1461	0.3039	1.8348	0.0702	-0.0328	0.4023	-0.1932	-0.0087	-0.3323	-0.136	0.0486	-0.0615	0.1675	-0.0289	0.0539	0.007	-0.0119	0.1755	6.7483	29.8355	-28.964
44	5.4665	-0.7486	-2.4771	1.8201	1.1352	3.195	0.0299	-0.0677	0.5868	-0.2894	0.0677	-0.3174	-0.4298	-0.0246	-0.0977	0.2637	-0.0229	0.0196	0.0154	-0.0082	0.2755	3.4633	37.5566	-26.9096
45	0.9697	0.1177	-0.2602	1.6676	-0.1466	1.0857	0.0748	0.0599	0.3192	-0.2317	-0.0687	0.072	-0.3504	-0.0827	-0.0061	0.2207	0.0437	-0.0116	0.0175	0.0155	0.1352	-8.0122	30.3379	-31.4663
46	1.2581	0.2334	-0.3925	1.5254	-0.4259	1.3632	0.0291	0.0446	0.1822	-0.2405	-0.0926	0.0962	-0.1766	-0.0689	0.0634	0.1529	0.0399	-0.0393	0.0522	-0.0294	0.082	-10.133	18.8471	-30.2669
47	0.7819	-0.2855	0.0442	0.8069	0.4873	1.3476	0.0256	0.0379	0.1183	-0.1976	-0.049	0.0408	-0.1899	0.0079	0.0234	0.1799	0.0251	-0.0241	0.0631	0.0071	0.076	-4.904	15.0772	-32.6291
48	5.4902	-3.9847	-1.2039	4.4073	-0.2333	2.6692	-0.3533	-0.4735	-0.0228	0.6103	0.3199	0.2084	-0.1444	0.0815	0.0334	0.1566	0.0045	0.0224	0.1627	-0.0417	0.0764	1.0467	14.9815	-12.035
49	0.9555	-0.4163	-0.2975	0.7848	0.4101	0.752	0.0427	-0.0786	0.1324	-0.1182	0.0582	-0.1354	-0.1117	0.0636	-0.1009	0.1395	-0.015	0.0287	0.0803	-0.0031	0.0985	8.0541	13.8833	-27.6742
50	1.8306	-0.3152	0.0743	2.7316	0.0744	2.3007	-0.05	0.0059	-0.1981	-0.1915	-0.1642	0.5172	0.0598	-0.3086	0.2142	0.0369	-0.0191	-0.0691	0.236	-0.085	0.2755	-31.8757	-7.4337	-31.9669
51	2.6969	0.0387	0.4927	6.7631	-0.6962	2.039	-0.1295	0.2251	-0.0713	-0.2398	0.0417	0.8806	-0.006	-0.4996	0.0878	0.0379	-0.0451	-0.0879	0.3942	-0.1034	0.3989	-39.4645	-4.0991	-32.7974
52	1.2628	0.3619	-0.3736	1.2732	-0.07	0.9252	-0.0222	-0.0009	0.0344	-0.1766	-0.1234	0.4311	-0.0691	-0.3971	0.1456	0.034	0.0518	-0.0795	0.2257	-0.0887	0.214	-31.6591	6.9003	-28.0921
53	1.4358	0.3428	-0.5267	1.1915	-0.0904	0.7379	0.0269	-0.0521	0.0388	-0.1303	-0.1294	0.2866	-0.1613	-0.1551	0.1025	0.0739	0.0464	-0.0718	0.1199	-0.0407	0.1033	-20.5899	8.6821	-29.7701
54	0.5078	-0.2872	0.3847	0.8384	0.1435	1.1727	-0.0037	0.009	-0.0042	-0.0859	-0.0637	0.166	-0.0818	-0.1661	0.0675	0.0863	0.0222	-0.0471	0.1172	-0.0259	0.1094	-16.6465	3.3452	-28.7126
55	4.3855	-4.6561	-1.4093	7.6442	0.8937	2.7492	0.4355	0.5045	0.2226	-0.7791	-0.4775	0.0177	-0.1448	-0.2354	0.042	0.3038	0.0612	-0.151	0.2559	-0.0165	0.1395	-18.7282	-0.1106	-49.6731
56	0.877	-0.5436	0.0384	0.9345	0.0977	0.8188	0.0191	0.0676	-0.0859	-0.1656	-0.1041	0.2291	0.0324	-0.1583	0.085	0.0951	-0.0051	-0.0551	0.1226	-0.0283	0.1153	-16.0306	-8.9053	-34.9413

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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