PDB-4elb: Structure-activity relationship guides enantiomeric preference am...

ID or keywords:

Entry

Database: PDB / ID: 4elb

Title

Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase

Components

Dihydrofolate reductase

Keywords

OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / dihydrofolate reductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

Function / homology

Function and homology information

dihydrofolate metabolic process / dihydrofolate reductase / dihydrofolate reductase activity / folic acid metabolic process / tetrahydrofolate biosynthetic process / one-carbon metabolic process / NADP binding / metal ion binding / cytosol
Similarity search - Function

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Bourne, C.R. / Barrow, W.W.

Citation

Journal: Biochim.Biophys.Acta / Year: 2013
Title: Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.
Authors: Bourne, C.R. / Wakeham, N. / Nammalwar, B. / Tseitin, V. / Bourne, P.C. / Barrow, E.W. / Mylvaganam, S. / Ramnarayan, K. / Bunce, R.A. / Berlin, K.D. / Barrow, W.W.

History

Deposition	Apr 10, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 13, 2013	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _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	4elb.cif.gz	579.6 KB	Display	PDBx/mmCIF format
PDB format	pdb4elb.ent.gz	481.2 KB	Display	PDB format
PDBx/mmJSON format	4elb.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4elb_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
Full document	4elb_full_validation.pdf.gz	3.5 MB	Display
Data in XML	4elb_validation.xml.gz	68.1 KB	Display
Data in CIF	4elb_validation.cif.gz	86.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/el/4elb ftp://data.pdbj.org/pub/pdb/validation_reports/el/4elb	HTTPS FTP

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Related structure data

Related structure data	4eleC 4elfC 4elgC 4elhC 3fl8S 3ele 3elf 3fl9 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3fl8-1 3fl8-6 3fl8-7 3fl8-4 4ele-2 3fl9-8 3fl8-5 3fl8-2 4elh-4 4elf-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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#34 - Oct 2002 Dihydrofolate Reductase similarity (9)

Deposited unit

A: Dihydrofolate reductase

H: Dihydrofolate reductase

C: Dihydrofolate reductase

B: Dihydrofolate reductase

G: Dihydrofolate reductase

F: Dihydrofolate reductase

D: Dihydrofolate reductase

E: Dihydrofolate reductase

hetero molecules

163 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

H: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

B: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

G: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Dihydrofolate reductase

hetero molecules

defined by author&software
20.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

D: Dihydrofolate reductase

hetero molecules

defined by author&software
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

E: Dihydrofolate reductase

hetero molecules

defined by author&software
20.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	67.874, 135.444, 168.194
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 8 molecules AHCBGFDE

#1: Protein	Dihydrofolate reductase Mass: 19615.453 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: A thrombin cut site was engineered between the C-terminus and the 6 x His tag Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Strain: sterne / Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237 / Plasmid: pCR-T7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: Q81R22, dihydrofolate reductase

#1: Protein

Dihydrofolate reductase

Mass: 19615.453 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: A thrombin cut site was engineered between the C-terminus and the 6 x His tag
Source: (gene. exp.)

Bacillus anthracis (anthrax bacterium) / Strain: sterne / Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237 / Plasmid: pCR-T7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: Q81R22, dihydrofolate reductase

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Non-polymers , 5 types, 646 molecules

#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-34S / (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one / (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one Mass: 520.582 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃₀H₂₈N₆O₃
#5: Chemical	ChemComp-34R / (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one / (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one Mass: 520.582 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₀H₂₈N₆O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 620 / 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: 2.46 Å³/Da / Density % sol: 50.07 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.8 Details: 16-22% PEG 3350, 0.2M CaCl2, 0.1M MES, +/- 3% glycerol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K

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Data collection

Diffraction source	Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54 Å
Detector	Type: Bruker Platinum 135 / Detector: CCD / Date: Nov 30, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 2.6→50 Å / Num. obs: 48511 / % possible obs: 100 % / Redundancy: 11 % / B_iso Wilson estimate: 24 Å² / R_sym value: 0.192 / Net I/σ(I): 14.8

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Processing

Software

Name: PHENIX / Version: (phenix.refine: 1.7.1_743) / Classification: refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3FL8

3fl8

Resolution: 2.6→47.94 Å / SU ML: 1.13 / σ(F): 1.49 / Phase error: 31.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.3094	2459	5.08 %
R_work	0.2435	-	-
obs	0.2469	48426	99.82 %

Solvent computation

Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 40.858 Å² / k_sol: 0.372 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.5331 Å²	0 Å²	-0 Å²
2-	-	0.2709 Å²	0 Å²
3-	-	-	-4.804 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→47.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11028	0	406	620	12054

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	11795
X-RAY DIFFRACTION	f_angle_d	1.078	15987
X-RAY DIFFRACTION	f_dihedral_angle_d	19.904	4460
X-RAY DIFFRACTION	f_chiral_restr	0.066	1602
X-RAY DIFFRACTION	f_plane_restr	0.006	2032

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.6-2.65	0.3794	136	0.3287	2491	X-RAY DIFFRACTION	100
2.65-2.7041	0.4058	152	0.3152	2522	X-RAY DIFFRACTION	100
2.7041-2.7629	0.4264	141	0.2888	2488	X-RAY DIFFRACTION	100
2.7629-2.8272	0.361	133	0.2935	2554	X-RAY DIFFRACTION	100
2.8272-2.8979	0.3904	130	0.2616	2502	X-RAY DIFFRACTION	100
2.8979-2.9762	0.3401	130	0.2733	2548	X-RAY DIFFRACTION	100
2.9762-3.0638	0.3534	124	0.2522	2527	X-RAY DIFFRACTION	100
3.0638-3.1626	0.3551	118	0.2563	2533	X-RAY DIFFRACTION	100
3.1626-3.2756	0.3463	145	0.238	2547	X-RAY DIFFRACTION	100
3.2756-3.4068	0.2882	147	0.243	2531	X-RAY DIFFRACTION	100
3.4068-3.5618	0.3285	124	0.2579	2560	X-RAY DIFFRACTION	100
3.5618-3.7495	0.3308	125	0.2437	2566	X-RAY DIFFRACTION	100
3.7495-3.9843	0.3067	129	0.2179	2585	X-RAY DIFFRACTION	100
3.9843-4.2917	0.2713	146	0.2014	2536	X-RAY DIFFRACTION	100
4.2917-4.7233	0.2389	142	0.1802	2571	X-RAY DIFFRACTION	100
4.7233-5.4059	0.2383	155	0.2076	2589	X-RAY DIFFRACTION	100
5.4059-6.8078	0.2926	142	0.2638	2628	X-RAY DIFFRACTION	100
6.8078-47.9485	0.2822	140	0.2769	2689	X-RAY DIFFRACTION	98

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	1.1654	0.4968	0.2222	0.7138	0.3051	2.384	0.146	0.0215	0.0174	0.0405	0.0839	-0.0519	-0.1454	0.2863	-0.0524	0.0384	-0.0331	-0.0066	0.0697	0.0263	0.0791	15.9348	-33.3281	-3.4827
2	1.1279	0.5098	-0.7274	3.0213	0.5596	1.7005	0.0935	-0.0738	0.1441	-0.0031	0.0135	-0.3492	-0.0923	0.2398	0.0007	0.0645	-0.1132	0.0422	0.1352	0.0254	0.1597	21.1777	-23.9957	-15.0548
3	1.3679	-0.199	0.0635	1.499	-0.474	2.0989	-0.0361	0.0268	0.1333	-0.1172	0.1491	0.177	-0.1139	-0.1777	-0.0748	0.025	-0.0113	-0.0453	0.0723	0.0574	0.1438	10.0109	-33.884	-9.0433
4	0.4505	-0.0797	-0.2385	0.848	0.0776	0.9818	0.0545	0.1796	0.1144	-0.1589	0.0464	0.2065	-0.2609	-0.2825	0.0589	0.1331	0.0895	-0.0473	0.1526	-0.0053	0.0982	10.7212	-42.3411	-5.6322
5	0.938	0.2337	0.3821	1.1761	-0.2476	2.0713	0.0421	0.0722	-0.139	-0.2584	0.1202	-0.0145	0.3407	-0.0803	-0.1358	0.228	0.0586	-0.0511	0.0768	-0.0102	0.1098	7.257	-2.5274	2.1886
6	0.0099	0.0017	0.024	0.769	-0.9471	1.2379	-0.1117	0.1484	-0.2381	-0.1392	-0.1285	-0.194	0.1063	0.1958	0.0266	0.1632	0.0798	0.0788	0.1719	-0.0262	0.182	18.7136	-5.9497	6.5181
7	0.3361	0.0302	-0.1609	0.6807	-0.6532	1.1558	-0.0237	0.0054	-0.0485	-0.0481	-0.0337	-0.0713	0.0566	-0.0156	0.0283	0.1016	0.1369	0.0143	0.1339	-0.0455	0.0544	10.3314	-0.714	9.1926
8	2.1373	-3.586	-0.3431	7.9808	3.9475	5.8442	-0.1771	0.7988	-0.7455	-0.5373	0.0929	-0.4554	0.5793	0.3003	0.0309	0.3557	-0.0734	0.0852	0.3629	-0.2203	0.4653	2.827	19.1397	22.1812
9	0.2297	0.1557	-0.2411	0.7222	-0.1741	1.3583	0.004	-0.0304	-0.0633	0.1077	0.0655	-0.0109	0.1096	-0.0596	-0.021	0.1574	0.1505	-0.022	0.1425	-0.0186	0.1264	19.2416	-38.2817	39.2366
10	1.5665	0.1246	-0.752	1.5473	0.2739	1.7484	-0.0969	-0.1189	0.1254	0.2	0.057	0.291	-0.1363	-0.3523	0.0739	0.1263	0.1402	0.0309	0.1236	-0.0172	0.1752	9.1776	-32.0211	27.1683
11	0.4371	-0.0827	0.3358	0.3757	-0.1391	1.1807	0.0437	0.0194	-0.0494	0.0841	0.0423	-0.028	0.0557	0.0999	-0.0197	0.0807	0.1046	-0.0246	0.0401	0.0107	0.0877	24.0807	-40.929	34.9757
12	7.3949	4.082	-2.3624	2.5819	-2.1283	2.8214	-0.0379	-0.285	-0.1608	0.8216	0.0872	0.8539	0.207	-0.2487	-0.0109	0.3834	-0.1031	0.0585	0.2823	0.1418	0.3473	42.3656	-48.9405	17.827
13	0.7006	0.4971	0.0481	0.6726	-0.4994	1.3268	0.0207	-0.0865	0.1673	0.1761	-0.0027	-0.0168	-0.2674	0.2511	-0.0427	0.0871	-0.006	-0.0571	0.0811	-0.0568	0.1604	11.8852	34.1321	-4.6989
14	1.1999	-0.08	-0.4917	1.6462	0.2524	1.6254	0.0523	-0.2203	0.3355	0.1199	-0.0551	-0.4243	-0.4342	0.3825	-0.0567	0.1878	-0.0821	-0.0462	0.1282	0.0068	0.1988	16.3208	42.5644	-15.6431
15	0.5471	-0.309	0.3252	0.4995	-0.7178	1.5725	-0.0349	-0.1062	-0.0391	-0.0588	0.0033	0.0357	-0.097	-0.4329	-0.0098	0.0487	0.0586	-0.0558	0.1155	-0.0383	0.0981	6.6885	28.0646	-4.9582
16	1.9043	2.1874	1.4894	6.5242	5.9228	6.2933	0.0632	0.5891	-0.9007	-0.34	-0.0815	0.0506	0.6313	0.0241	0.0119	0.5421	0.0452	0.1295	0.2181	-0.0897	0.4967	3.6954	14.5256	-22.633
17	0.4333	-0.3482	0.43	2.1568	-0.0645	1.3267	-0.0275	-0.1913	0.0906	0.0664	-0.0068	0.2643	-0.2996	-0.3183	-0.0901	0.115	0.0275	0.0135	0.1881	-0.0387	0.1135	14.1927	29.6386	38.5605
18	3.0833	0.6987	-0.7107	1.5844	-0.8129	1.491	0.0302	-0.2718	0.4361	0.2153	-0.0625	0.3852	-0.2662	-0.4811	0.0505	0.2453	0.1039	0.0294	0.288	-0.0338	0.1984	1.7761	32.8963	28.2562
19	0.7975	0.0258	0.5701	0.545	0.0189	1.4435	0.0022	-0.0212	-0.0374	0.085	-0.0138	-0.0561	-0.0341	-0.0434	0.0075	0.0472	0.0143	-0.0481	0.0001	-0.0131	0.0793	18.4889	26.7512	34.3132
20	3.9259	1.7593	-3.9024	0.7884	-1.7487	3.8789	-0.0551	-0.192	0.0987	0.4897	-0.3254	0.86	-0.0131	-0.6809	0.393	0.5734	-0.0036	0.0403	0.3537	-0.0869	0.402	36.3369	20.6251	19.3826
21	0.4918	-0.282	0.2736	1.1065	0.4234	1.6845	0.0013	-0.0873	-0.048	0.0774	-0.0019	0.0704	-0.1425	-0.2797	-0.0035	0.0549	0.0386	-0.0078	0.138	-0.0563	0.0746	-17.1761	-5.8027	41.03
22	1.1243	0.8488	-0.8753	1.4184	-0.213	2.0749	-0.0242	-0.1415	0.4048	0.0696	-0.0665	0.4186	-0.3714	-0.552	0.0564	0.2694	0.1835	-0.0745	0.3608	-0.1218	0.2122	-26.7341	0.1904	28.4073
23	0.2295	0.2068	0.4663	0.4663	0.2015	1.246	-0.0485	0.0889	-0.1486	-0.0188	0.0068	-0.0862	0.1076	-0.0665	0.0178	0.0469	0.01	0.0825	0.1153	-0.1462	0.1046	-11.9323	-8.8414	37.8117
24	4.7772	-1.8995	-4.201	2.5662	0.6496	4.2694	-0.1092	0.0345	-0.1247	0.3423	-0.5553	0.8647	0.0247	-0.5611	0.6631	0.3627	0.0289	-0.0175	0.4357	-0.216	0.546	3.116	-13.8995	18.6837
25	0.4168	0.2021	0.3211	0.2527	0.1319	0.4648	-0.1482	-0.0648	0.2938	0.014	-0.0771	0.1132	-0.3709	-0.0913	0.0013	0.2044	-0.0859	-0.1814	0.0704	-0.0939	0.1128	-19.8386	3.5762	-3.9129
26	0.6467	-0.053	0.1746	1.2638	-0.0848	1.1579	-0.2208	0.0688	0.378	0.0515	-0.1096	-0.1551	-0.4792	0.0872	-0.0423	0.2944	-0.0691	-0.1988	0.1233	0.023	0.2273	-20.8241	7.7555	-16.6924
27	1.1688	-0.3305	0.7572	1.0564	-0.0982	2.8551	-0.131	-0.0708	-0.0009	-0.1065	0.064	0.3173	-0.2554	-0.3691	0.1075	0.1896	-0.0889	-0.0099	0.0812	-0.0152	0.1517	-25.7032	-7.0923	-1.7013
28	0.763	0.2312	0.4928	0.9479	0.3096	0.8098	-0.0335	0.2792	-0.2206	-0.1822	-0.0787	0.0746	0.1655	-0.1737	-0.037	0.2482	-0.0935	-0.0285	0.2152	-0.0793	0.0887	-24.3646	-13.4261	-7.4838
29	0.8112	0.0482	-0.0135	1.0847	-0.1786	1.9859	0.013	-0.0065	-0.0505	0.1529	0.0715	-0.1073	-0.1735	0.2793	-0.0873	0.1401	-0.029	-0.0406	0.0963	0.0193	0.051	17.7072	-3.3201	45.294
30	0.5804	-0.199	-0.4452	0.4382	0.4137	1.3526	0.0236	0.3217	0.2291	-0.2246	0.1069	-0.6539	-0.1901	0.5647	-0.0745	0.3943	-0.1412	0.0154	0.8115	-0.0968	0.6452	30.9487	0.9243	52.6006
31	0.7382	-0.3768	0.3554	0.6903	-0.1893	1.6224	-0.1119	-0.1397	-0.0184	0.1265	0.0745	-0.0773	0.1734	0.1626	0.0478	0.0593	0.0402	0.0352	0.0918	0.0825	0.0453	13.9855	-6.0456	49.7657
32	3.3245	1.7276	-4.7934	0.8975	-2.4905	6.9107	-0.203	-0.2143	-0.4054	-0.1294	-0.0715	-0.2086	0.5856	-0.273	0.2777	0.7167	0.0633	0.3072	0.3426	0.1012	0.4598	-0.9754	-11.8253	65.962

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:39)
2	X-RAY DIFFRACTION	2	(chain A and resid 40:96)
3	X-RAY DIFFRACTION	3	(chain A and resid 97:122)
4	X-RAY DIFFRACTION	4	(chain A and resid 123:166)
5	X-RAY DIFFRACTION	5	(chain B and resid 1:25)
6	X-RAY DIFFRACTION	6	(chain B and resid 26:62)
7	X-RAY DIFFRACTION	7	(chain B and resid 63:160)
8	X-RAY DIFFRACTION	8	(chain B and resid 161:166)
9	X-RAY DIFFRACTION	9	(chain C and resid 1:36)
10	X-RAY DIFFRACTION	10	(chain C and resid 37:87)
11	X-RAY DIFFRACTION	11	(chain C and resid 88:161)
12	X-RAY DIFFRACTION	12	(chain C and resid 162:166)
13	X-RAY DIFFRACTION	13	(chain D and resid 1:45)
14	X-RAY DIFFRACTION	14	(chain D and resid 46:99)
15	X-RAY DIFFRACTION	15	(chain D and resid 100:158)
16	X-RAY DIFFRACTION	16	(chain D and resid 159:166)
17	X-RAY DIFFRACTION	17	(chain E and resid 1:40)
18	X-RAY DIFFRACTION	18	(chain E and resid 41:82)
19	X-RAY DIFFRACTION	19	(chain E and resid 83:160)
20	X-RAY DIFFRACTION	20	(chain E and resid 161:166)
21	X-RAY DIFFRACTION	21	(chain F and resid 1:35)
22	X-RAY DIFFRACTION	22	(chain F and resid 36:94)
23	X-RAY DIFFRACTION	23	(chain F and resid 95:160)
24	X-RAY DIFFRACTION	24	(chain F and resid 161:166)
25	X-RAY DIFFRACTION	25	(chain G and resid 1:62)
26	X-RAY DIFFRACTION	26	(chain G and resid 63:109)
27	X-RAY DIFFRACTION	27	(chain G and resid 110:149)
28	X-RAY DIFFRACTION	28	(chain G and resid 150:166)
29	X-RAY DIFFRACTION	29	(chain H and resid 1:43)
30	X-RAY DIFFRACTION	30	(chain H and resid 44:80)
31	X-RAY DIFFRACTION	31	(chain H and resid 81:159)
32	X-RAY DIFFRACTION	32	(chain H and resid 160:166)

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