PDB-1w19: Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3...

ID or keywords:

Entry

Database: PDB / ID: 1w19

Title

Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3,7- trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)propane 1-phosphate

Components

6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

Keywords

TRANSFERASE / RIBOFLAVIN BIOSYNTHESIS / LUMAZINE SYNTHASE / INHIBITOR BINDING

Function / homology

Function and homology information

6,7-dimethyl-8-ribityllumazine synthase / 6,7-dimethyl-8-ribityllumazine synthase activity / riboflavin synthase complex / riboflavin biosynthetic process / cytosol
Similarity search - Function

Biological species

MYCOBACTERIUM TUBERCULOSIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Morgunova, E. / Meining, W. / Illarionov, B. / Haase, I. / Fischer, M. / Cushman, M. / Bacher, A. / Ladenstein, R.

Citation

Journal: Biochemistry / Year: 2005
Title: Crystal Structure of Lumazine Synthase from Mycobacterium Tuberculosis as a Target for Rational Drug Design: Binding Mode of a New Class of Purinetrione Inhibitors(,)
Authors: Morgunova, E. / Meining, W. / Illarionov, B. / Haase, I. / Jin, G. / Bacher, A. / Cushman, M. / Fischer, M. / Ladenstein, R.

History

Deposition	Jun 3, 2004	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 2, 2005	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Apr 10, 2019	Group: Data collection / Other / Source and taxonomy Category: entity_src_gen / pdbx_database_proc / pdbx_database_status Item: _entity_src_gen.pdbx_host_org_cell_line / _entity_src_gen.pdbx_host_org_variant / _pdbx_database_status.recvd_author_approval
Revision 1.3	Jul 24, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.4	Dec 13, 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 / pdbx_struct_conn_angle / struct_conn 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 / _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.ptnr1_symmetry / _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.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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.ptnr1_symmetry / _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_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	1w19_validation.pdf.gz	2.1 MB	Display	wwPDB validaton report
Full document	1w19_full_validation.pdf.gz	2.1 MB	Display
Data in XML	1w19_validation.xml.gz	41.1 KB	Display
Data in CIF	1w19_validation.cif.gz	55.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w1/1w19 ftp://data.pdbj.org/pub/pdb/validation_reports/w1/1w19	HTTPS FTP

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Related structure data

Related structure data	1w29C 1ejbS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2vi5-d 1w29-1 2c9d-d 2c9b-d 2g85-1 4baj-1 2o12-2 2qhf-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#127 - Jul 2010 Crystallins similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #4 - Apr 2000 Collagen similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

A: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

B: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

C: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

D: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

E: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

hetero molecules

85.9 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

B: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

C: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

D: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

E: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

hetero molecules

A: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

B: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

C: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

D: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

E: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE

hetero molecules

defined by author&software
172 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	131.267, 80.688, 86.188
Angle α, β, γ (deg.)	90.00, 120.29, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	E-2055- HOH

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Protein , 1 types, 5 molecules ABCDE

#1: Protein	6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE / RIBOFLAVIN SYNTHASE BETA CHAIN Mass: 16387.559 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) MYCOBACTERIUM TUBERCULOSIS (bacteria) / Plasmid: PNCO-MT-LS / Production host: ESCHERICHIA COLI (E. coli) / Variant (production host): XL1-BLUE References: UniProt: P71685, UniProt: P9WHE9*PLUS, riboflavin synthase

#1: Protein

6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE / RIBOFLAVIN SYNTHASE BETA CHAIN

Mass: 16387.559 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

MYCOBACTERIUM TUBERCULOSIS (bacteria) / Plasmid: PNCO-MT-LS / Production host:

ESCHERICHIA COLI (E. coli) / Variant (production host): XL1-BLUE
References: UniProt: P71685, UniProt: P9WHE9*PLUS, riboflavin synthase

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Non-polymers , 10 types, 660 molecules

#2: Chemical	ChemComp-ACY / ACETIC ACID Mass: 60.052 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₄O₂
#3: Chemical	ChemComp-DTU / (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL Mass: 154.251 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₂S₂
#4: Chemical	ChemComp-T1P / 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE Mass: 440.300 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₃H₂₁N₄O₁₁P
#5: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: K
#6: Chemical	ChemComp-T2P / 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE Mass: 440.300 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₃H₂₁N₄O₁₁P
#7: Chemical	ChemComp-DTV / (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL Mass: 154.251 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₁₀O₂S₂
#8: Chemical	ChemComp-T5P / 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE Mass: 440.300 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₃H₂₁N₄O₁₁P
#9: Chemical	ChemComp-T4P / 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE Mass: 440.300 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₃H₂₁N₄O₁₁P
#10: Chemical	ChemComp-D1D / (4S,5S)-1,2-DITHIANE-4,5-DIOL Mass: 152.235 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₈O₂S₂
#11: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 631 / 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: 2.4 Å³/Da / Density % sol: 48 %
Crystal grow	pH: 7 Details: ADA BUFFER PH 6.4, 3.5M POTASSIUM ACETATE,0.5 M DTT,10%MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: BW7B / Wavelength: 0.85
Detector	Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Dec 6, 2003 / Details: MIRRORS
Radiation	Monochromator: TRIANGULAR MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.85 Å / Relative weight: 1
Reflection	Resolution: 2→20 Å / Num. obs: 52169 / % possible obs: 99.4 % / Observed criterion σ(I): 1 / Redundancy: 2.08 % / B_iso Wilson estimate: 20.8 Å² / R_merge(I) obs: 0.09 / Net I/σ(I): 10.26
Reflection shell	Resolution: 2→2.02 Å / Redundancy: 1 % / R_merge(I) obs: 0.51 / Mean I/σ(I) obs: 3.38 / % possible all: 99

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1EJB

1ejb

Resolution: 2→19.54 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.952 / SU B: 3.522 / SU ML: 0.097 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.151 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.194	2661	5.1 %	RANDOM
R_work	0.149	-	-	-
obs	0.151	49503	99.4 %	-

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: 13.25 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.74 Å²	0 Å²	-1.7 Å²
2-	-	0.33 Å²	0 Å²
3-	-	-	-0.3 Å²

Refinement step

Cycle: LAST / Resolution: 2→19.54 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5294	0	226	631	6151

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.021	5562
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	5223
X-RAY DIFFRACTION	r_angle_refined_deg	1.81	1.995	7598
X-RAY DIFFRACTION	r_angle_other_deg	0.895	3	12056
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.323	5	728
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	955
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	6179
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	1003
X-RAY DIFFRACTION	r_nbd_refined	0.266	0.2	1324
X-RAY DIFFRACTION	r_nbd_other	0.245	0.2	6281
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.086	0.2	3469
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.212	0.2	478
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	0.454	0.2	41
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.315	0.2	149
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.246	0.2	54
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	0.597	1.5	3640
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.104	2	5809
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.896	3	1922
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.176	4.5	1789
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→2.05 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.266	191
R_work	0.199	3568

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	1.7646	-0.0013	-0.1721	0.9245	0.3308	2.1488	-0.0079	0.1379	-0.0919	-0.103	0.0027	0.0473	0.0705	-0.1116	0.0052	0.0524	0.0105	-0.0129	0.0546	-0.0263	0.0377	-25.1809	-16.1166	13.3228
2	-4.1617	0.9336	1.0098	-5.2197	-5.9097	-9.5232	0.39	0.1154	0.5371	-0.3741	0.0416	-0.0095	-0.3235	0.0536	-0.4316	0.208	0.0055	0.0655	0.2292	0.0077	0.1149	-23.0763	-1.9133	5.5752
3	0.7803	-0.5115	-0.0426	1.2116	-0.1587	2.2612	0.0048	0.1163	0.1293	-0.0782	0	0.0756	-0.1462	-0.0421	-0.0048	0.1062	0.0117	-0.012	0.0633	0.0433	0.0619	-26.637	7.744	12.5396
4	12.4656	-7.7017	7.2625	-7.7557	-10.902	-7.3236	0.3806	-0.0358	0.0988	-0.0965	0.5271	-0.4531	-1.3049	0.0742	-0.9076	0.3268	-0.1118	0.0865	0.2172	0.0024	0.2017	-11.6603	14.5734	12.8976
5	1.9664	-0.1437	-0.3306	1.5263	-0.0832	1.9666	0.0178	0.1058	0.3304	-0.052	-0.0017	-0.1183	-0.3259	0.1449	-0.0161	0.1387	-0.0568	-0.0136	0.0722	0.0507	0.1311	-7.6049	16.7719	24.6065
6	-2.1654	0.4807	-7.9842	-5.8049	6.8848	-0.645	-0.0987	-0.0243	-0.5313	-0.5786	-0.3593	-0.1168	0.2493	0.8746	0.458	0.1879	-0.0542	0.039	0.2515	0.0623	0.1698	5.2969	6.7337	23.8094
7	2.2262	0.084	0.1134	1.5144	-0.2304	1.4339	-0.0112	0.0431	0.0306	0.0029	0.0039	-0.208	-0.0938	0.1812	0.0073	0.0449	-0.0416	0.01	0.0663	0.0172	0.0844	5.4025	-1.7552	33.054
8	-8.6384	-7.1227	-0.4195	-4.5476	3.2627	-17.3643	-0.0969	0.3424	-0.9609	-0.2473	-0.1737	0.0502	0.0836	-0.4161	0.2706	0.2164	-0.0485	0.0775	0.2449	-0.011	0.1929	4.3499	-14.7712	23.0378
9	1.6248	0.0063	-0.2338	1.7044	-0.0499	1.8921	0.0178	0.0925	-0.1947	-0.0512	0.0146	-0.1006	0.1102	0.1752	-0.0325	0.0134	0.0184	0.0108	0.0535	-0.0277	0.073	-5.5082	-22.1763	25.9393
10	-12.9733	0.2171	12.807	-11.4369	7.8309	-25.077	-0.1219	0.1744	0.1924	-0.395	-0.1829	0.2029	-0.0609	-0.2046	0.3048	0.165	0.0384	0.055	0.3097	0.0008	0.1456	-13.3072	-20.1728	11.6046
11	133.2512	-41.2627	90.8126	178.2227	22.9348	180.8839	-0.2372	1.4836	2.838	-0.548	-0.3719	-3.5037	-1.6924	3.2621	0.6091	0.1917	-0.0083	-0.007	0.198	0.0096	0.2056	-36.9777	-6.4312	7.9739
12	248.2234	13.0651	99.124	208.5863	-145.7386	214.7095	-0.0776	5.7741	-2.3192	-3.9929	0.2129	-1.5843	2.1369	3.1434	-0.1353	0.2029	-0.0015	0.004	0.2165	-0.0103	0.1982	-22.7046	22.9542	17.5011
13	115.6715	45.2581	-15.0866	206.7245	-86.791	234.1327	0.1374	-0.7989	1.906	4.2441	0.4455	2.014	-5.1627	-1.3537	-0.5829	0.2185	0.0063	0.0142	0.1903	0.0016	0.1944	5.2979	15.674	34.3324
14	286.4355	-90.0042	53.3863	246.7729	85.3497	165.346	0.1364	4.8634	1.4577	-5.587	0.5602	-2.7491	-2.4035	2.3479	-0.6966	0.2114	-0.0058	0.0159	0.2075	-0.0039	0.2013	7.7125	-17.1826	37.2384
15	267.5685	-20.2444	-9.5966	203.1611	102.93	184.9694	-0.2836	-2.1638	-5.2443	3.9516	-0.1574	1.9192	4.1785	-0.5224	0.441	0.2105	0.0009	0.0179	0.1947	0.0079	0.2109	-17.1823	-30.5004	19.4424
16	218.0294	7.6397	150.8464	317.6754	93.9746	340.9388	0.0908	-2.0337	-0.5859	0.9707	0.244	-3.6631	1.3648	-0.0294	-0.3348	0.2777	0.0103	0.0282	0.2171	0.0205	0.211	-25.358	-31.6323	17.4428
17	341.0268	-139.8922	71.0363	431.1818	-51.2984	257.3698	-1.0489	-1.7529	2.5239	-4.405	1.2598	-5.0753	2.4445	-0.9392	-0.2109	0.2427	-0.0537	-0.0126	0.3027	0.0584	0.2098	-40.0255	0.2441	7.9161
18	223.0762	74.0075	-28.7454	504.4673	28.7019	286.7533	0.1159	1.5587	-2.3723	1.5966	0.4052	1.8713	1.1758	-1.63	-0.5212	0.2134	0.0627	0.0231	0.2663	0.0164	0.2526	-19.5567	28.3879	22.1325
19	403.393	-14.0879	92.7183	241.9823	-54.3835	297.2753	-0.1045	-2.6456	1.0648	-0.5444	1.281	2.1384	-1.2078	-5.6102	-1.1765	0.1956	-0.0223	0.0345	0.2392	-0.0247	0.2494	9.1841	11.8217	40.4757
20	255.7448	-69.1248	17.2167	186.7294	228.0434	171.275	-0.1703	-1.145	2.6616	0.366	0.071	1.6116	0.2732	1.0666	0.0992	0.1916	-0.0089	0.0093	0.299	0.0106	0.2079	5.3325	-24.739	37.9758
21	422.5514	21.7472	-74.412	203.482	-203.5303	312.8575	-0.9033	0.8117	0.0556	-0.5328	-0.0273	2.9743	-2.1381	2.9981	0.9306	0.212	0.0433	-0.0403	0.2581	-0.0272	0.2203	7.3425	-29.8745	35.201

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	14 - 160
2	X-RAY DIFFRACTION	2	A	1001
3	X-RAY DIFFRACTION	3	B	14 - 160
4	X-RAY DIFFRACTION	4	B	1001
5	X-RAY DIFFRACTION	5	C	15 - 160
6	X-RAY DIFFRACTION	6	C	1001
7	X-RAY DIFFRACTION	7	D	14 - 160
8	X-RAY DIFFRACTION	8	D	1001
9	X-RAY DIFFRACTION	9	E	15 - 160
10	X-RAY DIFFRACTION	10	E	1001
11	X-RAY DIFFRACTION	11	A	632
12	X-RAY DIFFRACTION	12	B	632
13	X-RAY DIFFRACTION	13	C	632
14	X-RAY DIFFRACTION	14	D	632
15	X-RAY DIFFRACTION	15	E	632
16	X-RAY DIFFRACTION	16	A	763
17	X-RAY DIFFRACTION	17	B	763
18	X-RAY DIFFRACTION	18	C	763
19	X-RAY DIFFRACTION	19	D	763
20	X-RAY DIFFRACTION	20	E	763
21	X-RAY DIFFRACTION	21	E	1166

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