PDB-6cn1: 2.75 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosa...

ID or keywords:

Entry

Database: PDB / ID: 6cn1

Title

2.75 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Pseudomonas putida in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium

Components

UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Keywords

TRANSFERASE /

Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

UDP-N-acetylglucosamine 1-carboxyvinyltransferase /

UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity / UDP-N-acetylgalactosamine biosynthetic process / peptidoglycan biosynthetic process / cell wall organization / regulation of cell shape /

cell cycle /

cell division /

cytoplasm
Similarity search - Function

Biological species

Pseudomonas putida (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Minasov, G. / Shuvalova, L. / Dubrovska, I. / Cardona-Correa, A. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: 2.75 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Pseudomonas putida in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric ...
Authors: Minasov, G. / Shuvalova, L. / Dubrovska, I. / Cardona-Correa, A. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Mar 6, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 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 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_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr2_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6cn1.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6cn1.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	6cn1.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cn/6cn1 ftp://data.pdbj.org/pub/pdb/validation_reports/cn/6cn1	HTTPS FTP

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Related structure data

Related structure data	5bq2S S: Starting model for refinement
Similar structure data	3v4t-2 4r7u-d 3swd-13 1ryw-2 3swd-15 1q3g-3 3swd-14 1ryw-1 3v4t-1 2z2c-d 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
Other databases	TargetTrack: CSGID-IDP07215

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#218 - Feb 2018 EPSP Synthase and Weedkillers similarity (4)

Deposited unit

A: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

B: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

C: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

D: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

E: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

F: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

G: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

H: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

hetero molecules

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

1

A: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

B: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

C: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

D: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

hetero molecules

defined by author&software
Evidence: homology, 5WI5
185 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

F: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

G: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

H: UDP-N-acetylglucosamine 1-carboxyvinyltransferase

hetero molecules

defined by author&software
185 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	128.615, 148.119, 164.627
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	UDP-N-acetylglucosamine 1-carboxyvinyltransferase / / Enoylpyruvate transferase / UDP-N-acetylglucosamine enolpyruvyl transferase / EPT Mass: 45296.191 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas putida (strain ATCC 47054 / DSM 6125 / NCIMB 11950 / KT2440) (bacteria) Strain: ATCC 47054 / DSM 6125 / NCIMB 11950 / KT2440 / Gene: murA, PP_0964 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Magic References: UniProt: Q88P88, UDP-N-acetylglucosamine 1-carboxyvinyltransferase

#1: Protein

UDP-N-acetylglucosamine 1-carboxyvinyltransferase /

/ Enoylpyruvate transferase / UDP-N-acetylglucosamine enolpyruvyl transferase / EPT

Mass: 45296.191 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas putida (strain ATCC 47054 / DSM 6125 / NCIMB 11950 / KT2440) (bacteria)
Strain: ATCC 47054 / DSM 6125 / NCIMB 11950 / KT2440 / Gene: murA, PP_0964 / Plasmid: pMCSG53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Magic
References: UniProt: Q88P88,

UDP-N-acetylglucosamine 1-carboxyvinyltransferase

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Non-polymers , 5 types, 323 molecules

#2: Chemical	ChemComp-EPU / URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID / ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE Mass: 677.400 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₀H₂₉N₃O₁₉P₂
#3: Chemical	ChemComp-0V5 / (2R)-2-(phosphonooxy)propanoic acid Mass: 170.058 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₇O₆P
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 294 / 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: 2.05 Å³/Da / Density % sol: 40.2 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 6 Details: Protein: 1.4 mg/ml, 0.5 Sodium chloride, 0.01M Tris pH 8.3, Screen: PACT (B10), 0.2M Magnesium chloride, 0.1M MES buffer pH 6.0, 20% (w/v) PEG 6000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 22, 2017 / Details: C(111)
Radiation	Monochromator: Be / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.75→30 Å / Num. obs: 82344 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 6.4 % / B_iso Wilson estimate: 51.6 Å² / R_merge(I) obs: 0.136 / R_pim(I) all: 0.058 / R_rim(I) all: 0.148 / R_sym value: 0.136 / Χ²: 1.015 / Net I/σ(I): 13
Reflection shell	Resolution: 2.75→2.8 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.791 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 3999 / CC_1/2: 0.714 / R_pim(I) all: 0.342 / R_rim(I) all: 0.863 / R_sym value: 0.791 / Χ²: 1.002 / % possible all: 98.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0189	refinement
HKL-3000		data reduction
HKL-3000		data scaling
MoRDa		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5BQ2

5bq2

Resolution: 2.75→29.95 Å / Cor.coef. F_o:F_c: 0.931 / Cor.coef. F_o:F_c free: 0.897 / SU B: 38.7 / SU ML: 0.367 / Cross valid method: THROUGHOUT / ESU R Free: 0.409 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25179	4127	5.1 %	RANDOM
R_work	0.20951	-	-	-
obs	0.21167	77560	99.27 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 51.033 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.78 Å²	0 Å²	0 Å²
2-	-	-0.17 Å²	0 Å²
3-	-	-	2.94 Å²

Refinement step

Cycle: 1 / Resolution: 2.75→29.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25218	0	437	294	25949

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.019	26094
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	25327
X-RAY DIFFRACTION	r_angle_refined_deg	1.202	2.002	35367
X-RAY DIFFRACTION	r_angle_other_deg	0.869	3	58499
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	1.657	5	3364
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	17.152	23.986	1001
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	7.993	15	4467
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	7.209	15	193
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	4179
X-RAY DIFFRACTION	r_gen_planes_refined	0.022	0.021	28793
X-RAY DIFFRACTION	r_gen_planes_other	0.02	0.02	4872
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	0.614	3.212	13477
X-RAY DIFFRACTION	r_mcbond_other	0.614	3.212	13476
X-RAY DIFFRACTION	r_mcangle_it	1.101	4.816	16834
X-RAY DIFFRACTION	r_mcangle_other	1.101	4.816	16835
X-RAY DIFFRACTION	r_scbond_it	0.615	3.362	12617
X-RAY DIFFRACTION	r_scbond_other	0.615	3.362	12614
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.037	5.008	18531
X-RAY DIFFRACTION	r_long_range_B_refined	2.571	39.204	28193
X-RAY DIFFRACTION	r_long_range_B_other	2.557	39.196	28184
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.75→2.821 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.341	274	-
R_work	0.312	5587	-
obs	-	-	98.37 %

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	3.4043	-2.3342	-2.709	1.7735	1.3381	5.3251	0.1065	-0.0181	-0.1044	-0.1861	-0.0693	0.1608	-0.7301	0.0413	-0.0372	0.5856	0.0687	-0.0721	0.2254	0.0142	0.4388	33.9868	58.0411	4.2903
2	8.216	-0.6197	-0.2594	2.9808	-0.8474	3.1606	0.0656	0.8241	0.3319	-0.2747	-0.0528	-0.1408	-0.2952	-0.2845	-0.0128	0.2666	0.0794	0.1082	0.1203	0.0821	0.1724	43.8058	63.5328	-6.943
3	1.9716	0.4841	-0.1672	2.2507	0.3408	2.5501	0.0173	0.2091	0.0578	-0.3941	-0.0318	-0.5149	-0.3448	0.1095	0.0145	0.1322	-0.0077	0.1289	0.0889	0.0543	0.2296	58.0943	52.8494	-2.2013
4	1.5338	0.0943	-0.4248	2.0782	0.7063	2.2304	-0.0468	0.1345	0.0216	-0.2043	-0.0426	0.0453	-0.0678	-0.0593	0.0894	0.0663	0.0382	-0.024	0.0497	0.009	0.109	34.1556	48.6659	9.0712
5	2.1861	0.0966	-1.7225	1.3946	0.1168	2.6426	0.0158	-0.1285	0.2589	0.0769	-0.028	-0.1341	-0.3545	0.0854	0.0122	0.1062	-0.0008	-0.0472	0.0385	0.0065	0.3223	55.7874	69.3131	38.9843
6	1.8106	-0.1684	0.1344	2.5735	-0.4621	2.0045	0.044	-0.1376	0.0727	0.2258	0.048	0.1562	-0.0641	-0.0671	-0.0919	0.0259	0.0054	0.0005	0.02	-0.0323	0.1463	41.6919	58.7863	45.4991
7	1.4299	0.4611	-1.2113	1.8652	-0.2683	2.6369	0.0847	-0.035	-0.0017	-0.0379	-0.0333	-0.3158	0.0047	0.2609	-0.0514	0.0662	0.0418	-0.0331	0.0843	-0.0091	0.3227	66.1609	53.4194	37.9863
8	1.4549	1.7518	-0.0735	3.9586	-2.3059	2.9436	-0.1853	0.2845	-0.0576	-0.5256	0.1436	0.0603	0.1688	0.0977	0.0416	0.3177	0.0615	0.0035	0.2558	-0.0267	0.4634	63.5825	54.2033	19.2125
9	8.0497	0.3256	0.9516	5.1271	-0.9386	3.6008	-0.112	0.2377	0.6342	-0.0961	0.0853	-0.17	-0.5912	0.0186	0.0267	0.1127	-0.0081	0.0231	0.0141	0.0183	0.2522	64.8648	68.9932	24.6587
10	2.6456	-0.0332	1.5675	1.0554	0.2881	1.1706	-0.1197	-0.0254	0.1334	0.2616	0.0819	0.1504	0.2771	0.0492	0.0378	0.5113	0.016	-0.0083	0.2934	0.0793	0.3324	47.6782	16.5462	49.2756
11	5.6275	-1.8906	-1.7328	1.1127	1.0344	2.9768	-0.2991	-0.467	-0.3879	0.2528	-0.037	-0.0577	0.2071	0.1609	0.3361	0.2418	-0.0033	-0.106	0.1543	0.1023	0.2939	65.4843	12.1963	52.0315
12	2.9693	0.0446	-0.4805	1.1483	0.1218	1.0373	0.1329	-0.2765	0.2346	0.1153	-0.0462	-0.2738	-0.0221	0.1081	-0.0867	0.0807	0.0025	-0.0518	0.0387	-0.0266	0.1331	58.7397	28.6857	48.0187
13	1.894	0.7574	0.2996	3.6959	0.3333	1.6706	-0.0438	0.0743	-0.0566	-0.118	-0.0189	-0.119	0.1737	-0.0015	0.0627	0.0302	-0.0029	-0.0008	0.0349	-0.0027	0.0525	39.8076	20.8799	37.4254
14	6.2961	-0.2803	3.4197	1.8728	0.0205	2.0627	0.047	-0.0193	0.1615	-0.0344	-0.0275	-0.2623	0.2489	0.0559	-0.0195	0.3126	0.0721	-0.0019	0.0622	-0.0517	0.2174	57.4504	9.7199	8.1637
15	4.2139	1.0524	-1.674	5.7355	-1.8335	2.8162	-0.1281	-0.0188	-0.3572	0.1215	-0.0413	-0.2567	0.0443	-0.1189	0.1695	0.0915	0.0294	-0.0488	0.0375	-0.0516	0.1535	42.9721	2.7544	7.7236
16	1.5243	0.1746	1.7614	2.0544	0.9823	2.3463	0.2119	0.0225	-0.0937	-0.002	-0.0638	0.0194	0.2284	0.0113	-0.1481	0.0544	-0.0322	0.0186	0.1008	0.034	0.2383	35.4613	10.5308	12.7724
17	1.6546	0.5317	-1.2245	3.1051	-0.3509	4.6689	0.0416	0.2176	0.0769	-0.3637	-0.0337	0.3213	-0.0534	-0.5059	-0.0079	0.0502	0.018	-0.0392	0.0774	-0.0159	0.1627	33.116	19.9636	2.2672
18	1.9855	0.1942	1.0267	2.184	0.1539	2.5463	0.0049	0.2419	0.0205	0.0035	0.0037	-0.348	0.0224	0.3293	-0.0086	0.0324	0.0134	0.0468	0.0672	-0.0049	0.1759	63.606	20.0864	11.3295
19	1.6163	0.6988	0.5732	1.1499	0.0473	1.7965	0.0539	-0.1957	-0.2024	0.2708	-0.0361	-0.0228	0.2506	-0.1598	-0.0178	0.1982	-0.0891	0.0521	0.1322	0.0155	0.1369	46.8728	14.3523	129.8597
20	22.5855	14.1326	10.6282	15.6604	17.1328	21.1221	-0.1055	-0.2491	-0.3962	-0.4752	-0.0431	-0.0241	-0.6735	0.0131	0.1486	0.2989	-0.1046	0.0805	0.6779	0.0916	0.3238	42.259	10.0483	141.9992
21	2.4272	-0.4239	-0.156	2.3158	0.2543	1.4406	0.0848	-0.3602	0.1286	0.2365	0.0502	-0.1037	0.2076	0.0346	-0.135	0.0846	-0.0355	0.0013	0.1475	0.0129	0.0698	63.1437	25.7352	131.8381
22	1.3707	0.3601	0.5159	1.7425	0.7391	2.5648	0.0428	-0.1559	0.1683	-0.0539	-0.0837	0.1696	-0.1082	-0.0707	0.0409	0.0396	-0.0389	0.0259	0.0746	-0.0001	0.2031	37.7145	27.3031	117.1787
23	8.1168	-1.4701	1.3638	3.3997	-0.0839	1.6759	-0.0977	-0.2726	-0.5666	0.1626	0.1052	0.3591	0.277	0.1054	-0.0074	0.1508	-0.0299	0.035	0.0748	0.0293	0.1169	36.6253	10.9081	116.8938
24	2.535	0.1775	3.4212	1.3077	0.4776	5.022	-0.0838	0.1145	-0.0525	-0.0811	0.0562	-0.2292	0.1889	0.1442	0.0275	0.2785	-0.0018	0.1025	0.2303	0.0404	0.2491	67.274	9.3422	92.5038
25	6.8409	1.4842	-0.4612	2.7799	-0.3285	0.9208	0.1154	0.026	-0.5751	-0.1759	0.0999	-0.2562	0.2837	0.078	-0.2153	0.1596	0.0253	-0.0441	0.0368	-0.0225	0.1667	55.8355	1.461	84.5282
26	2.6089	0.3175	0.8349	0.9641	0.2573	2.116	-0.0633	0.3425	0.0538	-0.2248	0.1606	0.0932	-0.0666	0.182	-0.0973	0.1119	-0.051	-0.0023	0.066	0.0033	0.0788	55.1606	17.593	84.3158
27	1.2426	-0.3072	0.7604	4.324	-0.6372	2.8433	-0.1399	-0.0172	-0.0623	0.0641	0.1649	-0.0891	-0.1417	0.1601	-0.025	0.0179	-0.0056	-0.0001	0.0985	-0.0176	0.0989	69.6296	19.5343	103.4287
28	4.7375	-1.1143	-1.5917	1.5001	1.1074	3.0695	-0.7024	0.1144	0.1594	-0.6897	0.552	0.5032	-0.4959	0.2351	0.1505	0.766	-0.386	-0.3377	0.2704	0.2643	0.3667	51.5608	58.0278	77.0709
29	3.1082	0.5502	-0.2099	3.1635	-0.4619	2.76	-0.6097	0.4378	-0.0548	-0.7156	0.4834	-0.1767	-0.0743	0.1312	0.1264	0.3865	-0.2623	0.0307	0.1813	-0.0186	0.0895	70.1595	51.4303	78.9881
30	7.2148	1.0304	-1.9105	4.4103	1.5107	4.4816	-0.5748	0.8026	0.2236	-0.7266	0.3598	0.5357	-0.0974	-0.1538	0.215	0.4044	-0.2012	-0.2812	0.1613	0.1465	0.2273	39.5611	45.9162	77.128
31	2.1473	0.1763	-0.5621	4.2283	0.6826	1.4542	-0.4013	-0.0491	0.2991	-0.317	0.1108	0.6584	-0.1712	-0.0727	0.2905	0.228	-0.0584	-0.2294	0.0846	0.0585	0.2946	42.1204	52.5513	91.9676
32	6.0549	0.7304	-0.7126	1.3801	-0.2944	0.169	0.0492	-0.0447	0.1544	-0.0098	-0.0314	0.2167	-0.104	-0.0221	-0.0178	0.2096	0.0302	-0.0207	0.1468	-0.0696	0.3135	55.9216	68.5781	119.8586
33	0.9765	-0.1918	0.0548	1.6609	0.1474	2.3223	-0.0426	-0.1295	0.1436	0.0042	-0.0968	0.4488	-0.1489	-0.1516	0.1394	0.0155	0.0278	-0.038	0.095	-0.0764	0.489	39.5776	59.9824	120.4488
34	5.3467	0.3506	-1.4488	0.9898	0.8001	1.5715	0.2554	-0.1895	0.5321	0.1402	-0.1589	0.1701	-0.063	0.0226	-0.0965	0.1488	-0.0063	0.0147	0.1546	-0.0115	0.2222	54.3068	58.3513	128.9525
35	1.8256	0.3287	-0.1395	2.308	-0.1335	2.0152	-0.0494	-0.1028	0.0965	-0.0523	0.0144	0.1112	0.013	0.0729	0.0351	0.0036	0.0032	0.0091	0.0616	-0.0162	0.148	69.2291	51.1877	115.2129
36	6.18	1.8506	-1.4272	4.4353	0.553	2.9984	-0.0689	0.001	0.7086	-0.3268	-0.0284	0.2158	-0.1808	0.0933	0.0973	0.035	-0.0076	-0.0161	0.0268	-0.0018	0.1179	69.4654	67.9088	110.9213

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 35
2	X-RAY DIFFRACTION	2	A	36 - 70
3	X-RAY DIFFRACTION	3	A	71 - 179
4	X-RAY DIFFRACTION	4	A	180 - 421
5	X-RAY DIFFRACTION	5	B	1 - 66
6	X-RAY DIFFRACTION	6	B	67 - 208
7	X-RAY DIFFRACTION	7	B	209 - 333
8	X-RAY DIFFRACTION	8	B	334 - 386
9	X-RAY DIFFRACTION	9	B	387 - 421
10	X-RAY DIFFRACTION	10	C	1 - 35
11	X-RAY DIFFRACTION	11	C	36 - 88
12	X-RAY DIFFRACTION	12	C	89 - 298
13	X-RAY DIFFRACTION	13	C	299 - 421
14	X-RAY DIFFRACTION	14	D	1 - 35
15	X-RAY DIFFRACTION	15	D	36 - 63
16	X-RAY DIFFRACTION	16	D	64 - 142
17	X-RAY DIFFRACTION	17	D	143 - 224
18	X-RAY DIFFRACTION	18	D	225 - 421
19	X-RAY DIFFRACTION	19	E	1 - 66
20	X-RAY DIFFRACTION	20	E	67 - 71
21	X-RAY DIFFRACTION	21	E	72 - 221
22	X-RAY DIFFRACTION	22	E	222 - 386
23	X-RAY DIFFRACTION	23	E	387 - 421
24	X-RAY DIFFRACTION	24	F	1 - 35
25	X-RAY DIFFRACTION	25	F	36 - 73
26	X-RAY DIFFRACTION	26	F	74 - 292
27	X-RAY DIFFRACTION	27	F	293 - 421
28	X-RAY DIFFRACTION	28	G	1 - 45
29	X-RAY DIFFRACTION	29	G	46 - 230
30	X-RAY DIFFRACTION	30	G	231 - 290
31	X-RAY DIFFRACTION	31	G	291 - 421
32	X-RAY DIFFRACTION	32	H	0 - 63
33	X-RAY DIFFRACTION	33	H	64 - 206
34	X-RAY DIFFRACTION	34	H	207 - 251
35	X-RAY DIFFRACTION	35	H	252 - 386
36	X-RAY DIFFRACTION	36	H	387 - 421

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