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

ID or keywords:

Entry

Database: PDB / ID: 4elg

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

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.101 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 / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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_auth_seq_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_conn.ptnr2_label_seq_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	4elg.cif.gz	597.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4elg.ent.gz	494.5 KB	Display	PDB format
PDBx/mmJSON format	4elg.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4elg_validation.pdf.gz	3.6 MB	Display	wwPDB validaton report
Full document	4elg_full_validation.pdf.gz	3.6 MB	Display
Data in XML	4elg_validation.xml.gz	72.7 KB	Display
Data in CIF	4elg_validation.cif.gz	96.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/el/4elg ftp://data.pdbj.org/pub/pdb/validation_reports/el/4elg	HTTPS FTP

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Related structure data

Related structure data	4elbC 4eleC 4elfC 4elhC 3fl8S 3elb 3ele 3elf 3fl9 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4elh-2 4elf-8 4elh-3 4ele-4 4elf-7 4ele-8 4elh-5 3fl9-4 4elf-5 4elb-7 4elb-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

B: Dihydrofolate reductase

C: Dihydrofolate reductase

D: Dihydrofolate reductase

E: Dihydrofolate reductase

F: Dihydrofolate reductase

G: Dihydrofolate reductase

H: 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

B: Dihydrofolate reductase

hetero molecules

defined by author&software
20.7 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

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)

5

E: 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
20.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Dihydrofolate reductase

hetero molecules

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

8

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)

Unit cell

Length a, b, c (Å)	68.151, 135.655, 168.324
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 ABCDEFGH

#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, 1284 molecules

#2: Chemical	ChemComp-52J / (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one / (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one Mass: 500.592 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₈H₃₂N₆O₃
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-52I / (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one / (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one Mass: 500.592 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₈H₃₂N₆O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1258 / 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: 2.48 Å³/Da / Density % sol: 50.39 %
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: SYNCHROTRON / Site: CAMD / Beamline: GCPCC / Wavelength: 1.38 Å
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Aug 15, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.38 Å / Relative weight: 1
Reflection	Resolution: 2.1→48 Å / Num. obs: 87128 / % possible obs: 95.5 % / Redundancy: 4.1 % / B_iso Wilson estimate: 20.9 Å² / R_merge(I) obs: 0.132 / Net I/σ(I): 9.7

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.7.2_869)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3FL8

3fl8

Resolution: 2.101→48 Å / SU ML: 0.73 / σ(F): 1.34 / Phase error: 26.72 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2561	3842	2.29 %
R_work	0.1935	-	-
obs	0.1949	86863	95.39 %

Solvent computation

Shrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 30.182 Å² / k_sol: 0.308 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.749 Å²	0 Å²	-0 Å²
2-	-	6.1969 Å²	0 Å²
3-	-	-	-8.946 Å²

Refinement step

Cycle: LAST / Resolution: 2.101→48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11034	0	386	1258	12678

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	11782
X-RAY DIFFRACTION	f_angle_d	1.124	15998
X-RAY DIFFRACTION	f_dihedral_angle_d	17.544	4451
X-RAY DIFFRACTION	f_chiral_restr	0.072	1602
X-RAY DIFFRACTION	f_plane_restr	0.005	2023

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 (%)
2.1014-2.128	0.38	115	0.2824	5049	X-RAY DIFFRACTION	79
2.128-2.156	0.402	138	0.3024	5786	X-RAY DIFFRACTION	91
2.156-2.1856	0.3824	133	0.2661	5824	X-RAY DIFFRACTION	91
2.1856-2.2168	0.3153	136	0.2506	5749	X-RAY DIFFRACTION	91
2.2168-2.2499	0.3024	138	0.2281	5841	X-RAY DIFFRACTION	92
2.2499-2.285	0.3097	141	0.2412	5994	X-RAY DIFFRACTION	94
2.285-2.3225	0.3	146	0.221	6020	X-RAY DIFFRACTION	94
2.3225-2.3625	0.3175	146	0.2135	6046	X-RAY DIFFRACTION	95
2.3625-2.4055	0.3062	145	0.2148	6107	X-RAY DIFFRACTION	96
2.4055-2.4518	0.2901	143	0.2165	6087	X-RAY DIFFRACTION	96
2.4518-2.5018	0.3275	142	0.2208	6097	X-RAY DIFFRACTION	96
2.5018-2.5562	0.3095	142	0.2123	6140	X-RAY DIFFRACTION	96
2.5562-2.6157	0.2727	143	0.208	6140	X-RAY DIFFRACTION	97
2.6157-2.6811	0.2802	138	0.2062	6127	X-RAY DIFFRACTION	97
2.6811-2.7535	0.3405	147	0.2155	6294	X-RAY DIFFRACTION	98
2.7535-2.8346	0.2818	149	0.2063	6282	X-RAY DIFFRACTION	99
2.8346-2.926	0.2689	147	0.1978	6238	X-RAY DIFFRACTION	99
2.926-3.0306	0.3121	147	0.2033	6239	X-RAY DIFFRACTION	98
3.0306-3.1519	0.244	150	0.2044	6299	X-RAY DIFFRACTION	98
3.1519-3.2953	0.2558	148	0.1898	6185	X-RAY DIFFRACTION	98
3.2953-3.469	0.2258	150	0.1973	6244	X-RAY DIFFRACTION	98
3.469-3.6863	0.2576	145	0.1952	6246	X-RAY DIFFRACTION	98
3.6863-3.9708	0.2311	143	0.1721	6226	X-RAY DIFFRACTION	98
3.9708-4.3702	0.2289	142	0.146	6212	X-RAY DIFFRACTION	98
4.3702-5.002	0.1553	141	0.1242	6151	X-RAY DIFFRACTION	97
5.002-6.2997	0.1917	146	0.1694	6142	X-RAY DIFFRACTION	97
6.2997-48.0878	0.2374	141	0.2127	5899	X-RAY DIFFRACTION	93

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	0.4914	0.1376	-0.7673	2.7902	-1.6572	5.8063	0.0275	-0.0011	0.093	0.0711	-0.0246	-0.0141	-0.3395	0.3493	0.0026	0.1449	-0.0217	-0.0207	0.2299	-0.0294	0.2226	16.5884	-30.471	-4.6193
2	0.6849	-0.3443	0.2132	2.4083	-0.6637	3.4185	0.0239	0.0627	0.05	-0.3301	-0.0284	-0.0278	-0.2126	0.0217	0.0045	0.1313	-0.0003	-0.0086	0.1963	0.0012	0.2065	14.5436	-33.0564	-10.0045
3	6.838	9.2171	6.8133	2.0169	8.1551	7.8409	0.039	-0.7702	0.1243	1.2133	-0.4204	0.68	0.0476	-0.5331	0.3448	0.5179	0.1054	-0.1808	0.3778	-0.1288	0.4635	4.5866	-52.6386	-22.623
4	0.1208	-0.5711	0.5349	2.3092	-1.8363	3.4633	-0.0243	0.0705	-0.1086	-0.3917	-0.0449	-0.2606	0.3087	0.4277	0.051	0.1842	0.0051	0.0471	0.2613	-0.0169	0.2356	14.1145	-5.0007	5.5567
5	0.7034	0.3398	-0.1377	1.4945	-1.5977	3.5115	-0.0033	0.0722	0.0242	0.0017	0.0274	0.0237	0.0907	-0.1517	-0.0203	0.1107	0.0083	0.0204	0.2033	-0.007	0.2058	10.528	0.1154	9.1422
6	2.0022	-6.8842	-9.7798	7.5912	5.6764	2.0052	-0.2631	0.5919	-2.5388	-0.2068	0.2235	-0.2294	1.9395	0.7807	0.1535	0.5778	0.1677	0.067	0.5249	-0.2714	0.8439	3.0261	20.3657	23.9812
7	2.0182	-0.3923	0.7949	0.1504	0.3515	3.7561	0.0268	-0.2053	0.0166	0.2432	0.0707	0.0313	0.037	-0.171	-0.0892	0.3356	0.0502	0.0032	0.157	-0.0019	0.2071	16.1499	-35.14	36.7248
8	0.9614	0.3383	1.1273	1.0493	0.5759	3.5777	0.0117	-0.0227	-0.1214	0.2897	0.0461	0.0328	0.2662	-0.0911	-0.0527	0.2495	0.0356	0.0202	0.1428	-0.0146	0.2007	19.3253	-38.7443	31.8828
9	2.0087	5.0238	0.1363	2.2512	2.5458	1.9999	-0.3611	-0.2579	-0.6844	0.3943	0.1064	0.8791	0.6548	0.0123	0.2178	0.8128	-0.0726	0.1887	0.3033	-0.0531	0.4788	41.8435	-48.5353	18.2473
10	6.0858	-1.1179	-3.898	1.679	0.4313	6.524	0.2179	-0.0752	0.5641	0.1592	0.0375	-0.0633	-0.9957	-0.5036	-0.1994	0.3476	0.0658	-0.0285	0.1993	-0.0089	0.2668	6.8202	34.6631	-4.1444
11	0.5687	-0.8335	0.1103	1.8783	-1.2901	4.6014	-0.0364	-0.0789	0.1406	0.0765	-0.0693	-0.0974	-0.7344	0.2468	0.0989	0.2515	-0.0382	-0.0438	0.2149	-0.0104	0.2043	12.541	34.2358	-9.1934
12	2.0005	-5.6936	1.9996	9.5929	-2.7928	2.0024	-0.8728	-0.4036	2.7565	0.5777	0.2244	0.1743	-0.7015	-1.0592	0.6264	0.5104	0.2294	-0.0665	1.1169	-0.3798	0.9127	2.6813	11.2689	-25.1589
13	1.3302	0.0375	1.0724	1.2843	-0.2864	2.7393	-0.0254	-0.14	0.1903	0.0475	-0.0638	0.1389	-0.7199	-0.5959	0.0695	0.4595	0.1108	0.0064	0.2819	-0.0204	0.2123	11.4424	31.6957	36.6298
14	1.3799	0.4626	0.3587	1.0765	0.7332	3.7252	-0.0288	0.196	0.0185	0.0077	-0.0207	0.061	-0.4433	-0.2861	0.0425	0.3593	0.0499	-0.0442	0.1666	-0.005	0.1983	15.647	27.8936	32.2089
15	3.9613	0.3667	-1.571	1.9239	-4.2801	9.6775	-0.5132	0.831	-0.8467	0.3868	-1.198	2.4294	0.3878	-2.1844	1.6452	0.6751	-0.1774	0.323	0.5435	-0.307	0.866	37.1709	20.907	17.7643
16	0.3103	-0.5029	0.606	2.6435	-0.5149	2.5544	-0.0958	-0.2754	0.0059	0.1575	0.1976	0.3068	0.1742	-0.5678	-0.1192	0.1426	-0.0309	0.0197	0.4484	-0.0421	0.2518	-18.2448	-7.7432	40.9666
17	1.0812	0.3722	1.3463	0.7244	-0.0468	3.1885	-0.0675	-0.1503	0.071	-0.0181	-0.02	0.1198	-0.0839	-0.3745	0.0825	0.1385	0.0139	0.0191	0.2882	-0.0701	0.2099	-18.559	-4.0423	33.4857
18	2.0274	-3.5995	-7.1704	5.3513	6.249	2.0182	-0.3757	-0.4163	-0.4212	0.8288	-0.2526	1.2866	0.3097	-1.0151	0.5582	0.3266	0.0201	0.0419	0.5188	-0.0629	0.4427	3.2717	-13.9578	19.1672
19	0.9821	-0.4976	0.2472	1.4985	-0.7315	3.8875	-0.0861	0.156	0.2183	0.1797	-0.0668	-0.1232	-0.3817	0.2459	0.1599	0.1663	-0.0496	-0.0512	0.2389	-0.0139	0.2577	-19.2786	3.2363	-4.0745
20	0.6814	-0.7091	0.7736	0.9866	-0.7357	3.9291	-0.0467	0.0678	0.0632	-0.0285	-0.1516	-0.0107	-0.2965	-0.0336	0.1872	0.126	-0.0462	-0.0321	0.2326	-0.0038	0.2142	-22.5386	-0.4164	-8.9716
21	0.8133	-2.0165	0.6743	2.0144	9.8662	2.0098	0.3058	-0.2291	0.7456	0.1502	-0.3422	-0.0471	-0.1072	-0.9394	0.0264	0.4965	-0.0888	-0.0249	0.484	-0.1013	0.3598	-28.6456	-22.0558	-22.609
22	2.202	0.0832	1.097	1.0332	-0.4937	5.5637	-0.2331	0.0103	0.0765	0.1963	0.0077	-0.4466	-0.545	0.9486	0.1962	0.231	-0.0487	-0.0597	0.3181	0.0265	0.2879	21.0488	-1.864	47.137
23	1.9278	-0.7756	0.9499	2.3406	-0.9083	5.2076	-0.2135	-0.4027	0.0711	0.4421	0.0452	-0.1968	-0.1953	0.2418	0.128	0.1964	0.0199	-0.0128	0.2523	-0.0028	0.2046	16.0559	-5.0876	51.2724
24	2.0063	7.8838	-5.7429	2.0015	-7.9097	2.0074	-0.3543	0.3484	-0.4675	-0.9393	0.3735	-1.8109	0.9649	1.5663	0.0861	0.5912	0.0518	0.2507	0.6375	0.1031	0.5745	-3.6748	-13.1715	67.6958

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:55)
2	X-RAY DIFFRACTION	2	(chain A and resid 56:159)
3	X-RAY DIFFRACTION	3	(chain A and resid 160:166)
4	X-RAY DIFFRACTION	4	(chain B and resid 1:65)
5	X-RAY DIFFRACTION	5	(chain B and resid 66:161)
6	X-RAY DIFFRACTION	6	(chain B and resid 162:166)
7	X-RAY DIFFRACTION	7	(chain C and resid 1:59)
8	X-RAY DIFFRACTION	8	(chain C and resid 60:161)
9	X-RAY DIFFRACTION	9	(chain C and resid 162:166)
10	X-RAY DIFFRACTION	10	(chain D and resid 1:23)
11	X-RAY DIFFRACTION	11	(chain D and resid 24:161)
12	X-RAY DIFFRACTION	12	(chain D and resid 162:166)
13	X-RAY DIFFRACTION	13	(chain E and resid 1:62)
14	X-RAY DIFFRACTION	14	(chain E and resid 63:161)
15	X-RAY DIFFRACTION	15	(chain E and resid 162:166)
16	X-RAY DIFFRACTION	16	(chain F and resid 1:29)
17	X-RAY DIFFRACTION	17	(chain F and resid 30:160)
18	X-RAY DIFFRACTION	18	(chain F and resid 161:166)
19	X-RAY DIFFRACTION	19	(chain G and resid 1:60)
20	X-RAY DIFFRACTION	20	(chain G and resid 61:160)
21	X-RAY DIFFRACTION	21	(chain G and resid 161:166)
22	X-RAY DIFFRACTION	22	(chain H and resid 1:65)
23	X-RAY DIFFRACTION	23	(chain H and resid 66:161)
24	X-RAY DIFFRACTION	24	(chain H and resid 162:166)

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