PDB-4gug: 1.62 Angstrom Crystal Structure of the Salmonella enterica 3-Dehy...

ID or keywords:

Entry

Database: PDB / ID: 4gug

Title

1.62 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant in Complex with Dehydroshikimate (Crystal Form #1)

Components

3-dehydroquinate dehydratase

Keywords

LYASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / TIM barrel

Function / homology

Function and homology information

3,4-dihydroxybenzoate biosynthetic process / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process
Similarity search - Function

Biological species

Salmonella enterica subsp. enterica serovar Typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.62 Å

Authors

Light, S.H. / Minasov, G. / Duban, M.-E. / Shuvalova, L. / Kwon, K. / Lavie, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: Protein Sci. / Year: 2013
Title: Reassessing the type I dehydroquinate dehydratase catalytic triad: Kinetic and structural studies of Glu86 mutants.
Authors: Light, S.H. / Anderson, W.F. / Lavie, A.

History

Deposition	Aug 29, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 12, 2012	Provider: repository / Type: Initial release
Revision 1.1	Feb 6, 2013	Group: Database references
Revision 1.2	Apr 3, 2013	Group: Database references
Revision 1.3	Nov 15, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.4	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 / 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 / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.5	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4gug.cif.gz	219 KB	Display	PDBx/mmCIF format
PDB format	pdb4gug.ent.gz	178.9 KB	Display	PDB format
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Validation report

Summary document	4gug_validation.pdf.gz	464.6 KB	Display	wwPDB validaton report
Full document	4gug_full_validation.pdf.gz	475.3 KB	Display
Data in XML	4gug_validation.xml.gz	25.4 KB	Display
Data in CIF	4gug_validation.cif.gz	36.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gu/4gug ftp://data.pdbj.org/pub/pdb/validation_reports/gu/4gug	HTTPS FTP

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Related structure data

Related structure data	4gufC 4guhC 3l2iS 4gui 4guj C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1l9w-1 4clm-d 6h5c-d 4cno-2 4guj-d 4gui-d 4cno-3 3o1n-d 4uio-1 3oex-1 6sfe-d 4cno-4 4cnn-d 4cnp-d 3m7w-3 6h5j-1 3oex-2 1gqn-1 4cno-1 1l9w-2 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-IDP90922

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#124 - Apr 2010 Concanavalin A and Circular Permutation similarity (1)

Deposited unit

A: 3-dehydroquinate dehydratase

B: 3-dehydroquinate dehydratase

hetero molecules

60.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	45.703, 64.266, 81.045
Angle α, β, γ (deg.)	90.00, 93.89, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	3-dehydroquinate dehydratase / 3-dehydroquinase / Type I DHQase Mass: 30043.273 Da / Num. of mol.: 2 / Mutation: E86A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Typhimurium (bacteria) Strain: LT2 / SGSC1412 / ATCC 700720 / Gene: aroD, STM1358 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: P58687, 3-dehydroquinate dehydratase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-3DS / (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid / 3-dehydroshikimate Mass: 172.135 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₇H₈O₅
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 359 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 1.98 Å³/Da / Density % sol: 37.76 %
Crystal grow	Temperature: 300 K / Method: vapor diffusion, sitting drop / pH: 8.3 Details: protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, pH 8.3, 3 mM dehydroquinic acid, crystallization condition: 0.19 M sodium chloride, 17.9% w/v PEG3350, VAPOR DIFFUSION, SITTING ...Details: protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, pH 8.3, 3 mM dehydroquinic acid, crystallization condition: 0.19 M sodium chloride, 17.9% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K

Crystal

Density Matthews: 1.98 Å³/Da / Density % sol: 37.76 %

Crystal grow

Temperature: 300 K / Method: vapor diffusion, sitting drop / pH: 8.3
Details: protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, pH 8.3, 3 mM dehydroquinic acid, crystallization condition: 0.19 M sodium chloride, 17.9% w/v PEG3350, VAPOR DIFFUSION, SITTING ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.9785 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Apr 3, 2012 / Details: Bimorph K-B pair
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9785 Å / Relative weight: 1
Reflection	Resolution: 1.62→30 Å / Num. all: 57849 / Num. obs: 57849 / % possible obs: 97.2 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / R_merge(I) obs: 0.054 / Net I/σ(I): 21.2
Reflection shell	Resolution: 1.62→1.65 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.525 / Mean I/σ(I) obs: 2.6 / Num. unique all: 2802 / % possible all: 95

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.7.0029	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3L2I

3l2i

Resolution: 1.62→29.86 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.956 / SU B: 4.389 / SU ML: 0.074 / Cross valid method: THROUGHOUT / ESU R: 0.098 / ESU R Free: 0.097 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20827	2908	5 %	RANDOM
R_work	0.17349	-	-	-
all	0.17531	54916	-	-
obs	0.17531	54916	97.02 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 36.376 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.04 Å²	-0 Å²	2.09 Å²
2-	-	1.17 Å²	0 Å²
3-	-	-	-2.33 Å²

Refinement step

Cycle: LAST / Resolution: 1.62→29.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3750	0	24	359	4133

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.019	4018
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	4001
X-RAY DIFFRACTION	r_angle_refined_deg	1.971	1.97	5477
X-RAY DIFFRACTION	r_angle_other_deg	0.862	3	9216
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.216	5	536
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.668	24.242	165
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.983	15	731
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.149	15	28
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2	669
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	4549
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	860
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.62→1.662 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.342	214	-
R_work	0.3	3864	-
obs	-	-	93.47 %

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	23.4976	-0.2997	-0.5874	5.2743	-0.1156	4.3007	-0.0903	0.2265	0.6011	-0.0914	0.0683	0.2427	-0.1542	0.0655	0.022	0.2083	-0.0138	-0.0552	0.0051	0.0043	0.226	19.7788	4.0199	31.1365
2	6.8477	-4.6527	5.0786	8.2535	-5.9142	7.2741	-0.2091	0.2983	-0.1745	0.0652	0.1763	0.0934	-0.1871	0.2176	0.0327	0.1469	-0.0344	-0.0211	0.0645	-0.0138	0.2174	25.6004	-6.9756	28.9422
3	4.4833	3.1386	-3.6792	6.2747	-8.3323	11.1592	0.0759	0.158	-0.3486	-0.0969	-0.1425	-0.0759	0.2077	0.2667	0.0666	0.332	0.1076	0.0101	0.2117	0.0171	0.4284	39.3333	-13.371	37.9123
4	14.4336	-4.0617	5.8791	6.6449	-7.7024	9.0513	-0.3354	0.8591	-0.0697	0.273	-0.1271	-0.416	-0.3203	0.2816	0.4626	0.3375	-0.0348	-0.0081	0.3846	-0.0149	0.3872	36.1763	-5.7633	26.8239
5	2.8621	0.7981	1.3141	2.6197	-1.7879	5.8177	-0.0359	0.0605	-0.288	0.1502	-0.0309	-0.2131	0.0475	0.1786	0.0668	0.1182	0.017	-0.0305	0.0093	-0.0053	0.2563	29.253	-11.7983	39.0168
6	4.7622	2.7881	-1.0294	4.2778	-3.0562	2.5655	0.2058	-0.5425	-0.3765	0.2249	-0.2762	-0.3128	-0.0815	0.1619	0.0704	0.2433	0.0187	-0.0887	0.2294	0.0195	0.3416	35.2306	-9.5383	48.5029
7	16.0473	-9.9331	4.4446	13.4028	-2.5554	6.0282	-0.3137	0.0854	0.2574	0.3133	0.0755	-0.1073	-0.4445	0.3092	0.2381	0.1211	-0.0513	-0.0575	0.0869	0.0415	0.294	37.4107	-1.3832	36.2844
8	3.4268	2.0328	-0.1827	3.3519	-0.8157	3.2391	0.0417	-0.0024	-0.2649	0.124	-0.0228	-0.1115	0.0161	-0.1105	-0.0189	0.1246	-0.0028	-0.0381	0.0056	0.0135	0.2587	24.404	-10.6782	40.2404
9	2.0977	1.7867	-0.112	4.0371	-0.5383	2.1151	0.1004	-0.244	-0.1129	0.2832	-0.1199	-0.2222	0.0252	-0.0094	0.0195	0.164	-0.0116	-0.0691	0.0321	0.0196	0.2373	24.062	-9.0769	48.4548
10	1.3896	1.233	0.193	2.7696	0.381	2.163	0.1105	-0.257	0.1117	0.3332	-0.2227	0.0771	0.048	-0.3637	0.1123	0.1532	-0.0373	-0.0241	0.1014	-0.0281	0.2122	13.8975	-5.7084	47.6542
11	2.9973	5.1505	2.2798	9.1897	4.8782	4.551	0.055	-0.0072	0.118	0.0457	-0.0564	0.1222	-0.1392	-0.1578	0.0014	0.1685	0.0161	-0.0607	0.0175	-0.0115	0.2651	19.3464	-0.3793	43.1246
12	1.6205	-0.2574	0.4095	1.3743	1.1287	2.0902	-0.0201	-0.1844	-0.0987	0.1476	-0.1177	0.1567	0.1847	-0.2743	0.1377	0.1193	-0.0281	-0.0126	0.0529	-0.017	0.2359	6.6807	-14.0016	35.3195
13	1.5625	0.3542	0.7695	1.8894	1.2884	2.3204	-0.0272	-0.0751	-0.0359	0.0021	-0.0582	0.1055	0.0747	-0.1609	0.0854	0.1304	-0.01	-0.0269	0.0127	0.0049	0.223	10.5062	-14.298	30.4957
14	3.1404	-1.0559	-0.9795	4.4648	2.055	3.7064	-0.0324	0.0553	0.2104	-0.233	0.014	0.1469	-0.2071	-0.3423	0.0184	0.1344	0.0197	-0.058	0.048	-0.0051	0.2684	4.9443	-7.4003	25.8381
15	3.4065	0.742	1.6896	1.642	0.1417	2.3959	-0.22	-0.2388	0.3111	0.0757	0.0889	0.1339	-0.1886	-0.19	0.1311	0.1714	0.0148	-0.0453	0.0717	-0.0092	0.2732	10.674	-3.8356	31.6429
16	2.2598	2.2454	0.1748	8.1627	-2.6066	3.8651	-0.2136	0.32	-0.0741	-0.4472	0.1184	-0.1215	0.283	0.2978	0.0952	0.1632	-0.0103	-0.0157	0.0649	0.0046	0.2406	17.1983	-17.1108	22.0063
17	7.5787	0.2051	1.1007	0.2031	0.8945	4.2002	0.0197	0.5055	0.3149	-0.1323	-0.0537	0.026	-0.5301	-0.0434	0.034	0.2461	0.0209	-0.0658	0.1481	0.0193	0.3145	13.5488	-5.1921	21.9437
18	23.7781	-9.5241	-3.7611	8.6076	4.6792	2.707	-0.0588	0.1458	-0.3857	0.3044	0.1528	-0.0477	0.1713	0.1598	-0.094	0.1866	-0.0301	-0.0254	0.2064	-0.02	0.2156	27.9882	-13.7922	26.2401
19	1.9836	-1.8209	0.9873	4.2607	-2.8041	7.2021	-0.0445	0.3087	-0.0913	-0.1478	0.2009	0.0174	-0.037	0.4355	-0.1564	0.1166	-0.0659	-0.0257	0.2176	-0.0198	0.2029	26.3104	-11.4695	20.1024
20	15.7692	-3.063	-5.6665	9.6073	2.7228	9.6917	0.2707	0.3648	0.1512	-0.7436	-0.2537	0.0819	-0.6107	-0.0404	-0.017	0.2606	-0.0975	-0.0433	0.0974	0.0669	0.1315	21.4167	-3.4025	13.1568
21	16.414	0.9209	4.6837	2.8442	1.1447	1.6237	0.5367	1.1014	-2.5203	0.0566	0.1525	-0.0966	0.2356	0.3822	-0.6892	0.885	0.2225	0.1952	0.3459	-0.1856	0.5028	17.3202	-27.7968	-4.7627
22	8.5687	6.1105	1.0515	4.6753	2.2557	7.5496	0.0068	0.1701	-0.4621	0.1668	0.1028	-0.3077	0.6208	0.3686	-0.1096	0.2911	-0.076	0.0247	0.3911	-0.1234	0.2735	17.9929	-22.8502	3.1975
23	0.6069	-1.5613	1.1789	4.2214	-4.224	9.5912	0.0669	-0.0264	0.0499	-0.1062	-0.0483	-0.0882	-0.1448	0.3576	-0.0186	0.2555	-0.1811	-0.0405	0.2844	-0.0418	0.1965	18.1141	-7.0508	-13.8657
24	1.4836	-0.974	0.1014	1.8849	-2.6498	6.5359	0.0335	0.1875	0.1244	0.0442	-0.0586	-0.0024	-0.2388	0.3291	0.0251	0.2833	-0.1271	-0.0346	0.3017	-0.0147	0.2235	15.2395	-11.2007	-11.1712
25	12.0448	-4.7682	-1.716	6.6707	0.0175	2.7826	-0.3431	-0.2367	-0.785	-0.375	0.2261	0.3361	0.0332	-0.4828	0.117	0.2248	-0.1577	-0.0166	0.3006	0.0287	0.1068	10.6223	-12.5131	-23.784
26	13.7902	2.5737	-5.5657	15.6221	9.2541	10.602	-0.3671	-0.9192	-0.2864	-0.1055	0.2771	-0.4967	0.3269	0.0283	0.09	0.2324	-0.1066	0.0306	0.4755	-0.0299	0.1712	21.9273	-16.8677	-16.0281
27	6.5631	-0.0097	1.2045	0.3263	0.825	2.3668	-0.0702	0.1918	0.1587	-0.0514	0.0162	0.0204	-0.0761	-0.0401	0.054	0.2698	-0.1111	-0.0401	0.2669	0.0053	0.1997	9.9155	-14.9391	-9.9219
28	4.346	-4.4114	-3.9237	6.0907	2.5537	6.2756	-0.201	0.6112	-0.1602	-0.3569	0.0604	0.2624	0.4138	-0.999	0.1406	0.3323	-0.2941	-0.1009	0.5088	-0.0304	0.1426	1.932	-17.2223	-18.3035
29	14.2483	-6.1353	-5.0249	4.9784	4.1183	6.9743	-0.1457	0.0247	-0.2647	-0.3107	0.064	0.1591	0.4709	-0.4632	0.0818	0.2375	-0.1708	-0.0421	0.2295	0.0094	0.0977	3.6277	-19.6834	-8.587
30	16.7109	4.1889	-0.114	2.0775	0.7387	0.5763	-0.825	0.4701	-0.6963	-0.1899	0.2495	0.5796	0.0244	0.0479	0.5754	0.5546	-0.266	-0.0687	0.9107	-0.0101	0.635	-6.4829	-23.7899	-10.4842
31	12.9742	1.7922	-2.4939	7.0996	-2.2818	10.5332	-0.4318	0.9563	-0.8036	-0.6827	0.3662	-0.1324	0.5674	-0.2613	0.0656	0.3924	-0.3049	0.0302	0.3516	-0.168	0.2064	4.8387	-28.6747	-14.4902
32	2.3999	-4.4309	-2.7758	12.1104	7.7798	7.6297	-0.0442	0.3887	0.2991	-0.328	-0.0191	-0.2877	-0.0733	-0.7354	0.0633	0.1702	-0.1192	-0.0824	0.4053	0.0311	0.1679	0.9324	-13.9549	-1.2818
33	3.283	1.7485	-0.0586	7.7695	-0.6659	3.5833	-0.2439	0.3208	0.2489	0.1349	0.1474	0.4854	0.3482	-0.8444	0.0965	0.1156	-0.1464	-0.0485	0.2602	0.0111	0.1931	-4.0757	-18.7549	7.8544
34	16.352	-9.1193	-4.5279	6.8	5.46	6.3362	0.1523	-0.1334	-0.2851	0.1322	-0.2027	0.1275	0.4822	-0.5218	0.0504	0.4354	-0.2605	0.0126	0.3054	-0.0371	0.2756	-1.8459	-26.2916	-1.829
35	1.0328	0.0701	0.3308	2.1124	0.7615	4.0598	-0.1984	0.2105	0.1404	-0.0409	0.1394	0.1714	0.1058	-0.4593	0.059	0.1354	-0.0439	-0.0604	0.1539	0.0264	0.2257	3.3064	-14.1012	10.2837
36	21.7617	7.0891	9.1261	5.9184	-0.4836	19.7325	0.0453	-0.3812	0.1432	0.2825	0.1343	-0.0837	0.7104	-0.5985	-0.1797	0.2638	-0.075	0.0055	0.1065	-0.0569	0.1791	2.0522	-27.8067	12.3149
37	1.6942	-0.0086	-0.6487	4.2798	0.125	3.7608	-0.2024	0.177	0.1424	-0.0993	0.0885	0.2257	0.1147	-0.1163	0.1139	0.1481	-0.0713	-0.0395	0.1617	-0.0026	0.1391	9.2943	-15.0025	6.9924
38	1.8163	1.1883	-0.8978	0.903	-1.2586	7.1361	-0.0356	0.2773	-0.0133	-0.0339	0.0805	0.074	0.2778	-0.0169	-0.0449	0.2172	-0.058	-0.0285	0.2291	-0.0409	0.2148	14.4466	-16.8686	5.9594
39	0.8535	0.396	0.3075	1.5002	-0.0711	4.4077	-0.1092	0.1703	0.0901	-0.1374	0.1226	0.0531	-0.2673	0.3554	-0.0133	0.2163	-0.137	-0.0275	0.2362	0.0078	0.1618	18.9149	-8.5821	2.4931
40	9.7166	4.7819	-2.349	8.6119	-4.7332	4.1398	0.0481	0.1935	-0.4545	0.1742	0.0483	-0.4229	0.1293	0.3314	-0.0965	0.237	0.021	-0.0416	0.2143	-0.0558	0.2312	24.1537	-19.0186	12.9225

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 12
2	X-RAY DIFFRACTION	2	A	13 - 24
3	X-RAY DIFFRACTION	3	A	25 - 37
4	X-RAY DIFFRACTION	4	A	38 - 42
5	X-RAY DIFFRACTION	5	A	43 - 53
6	X-RAY DIFFRACTION	6	A	54 - 68
7	X-RAY DIFFRACTION	7	A	69 - 74
8	X-RAY DIFFRACTION	8	A	75 - 85
9	X-RAY DIFFRACTION	9	A	86 - 113
10	X-RAY DIFFRACTION	10	A	114 - 132
11	X-RAY DIFFRACTION	11	A	133 - 141
12	X-RAY DIFFRACTION	12	A	142 - 162
13	X-RAY DIFFRACTION	13	A	163 - 183
14	X-RAY DIFFRACTION	14	A	184 - 194
15	X-RAY DIFFRACTION	15	A	195 - 203
16	X-RAY DIFFRACTION	16	A	204 - 215
17	X-RAY DIFFRACTION	17	A	216 - 223
18	X-RAY DIFFRACTION	18	A	224 - 229
19	X-RAY DIFFRACTION	19	A	235 - 246
20	X-RAY DIFFRACTION	20	A	247 - 251
21	X-RAY DIFFRACTION	21	B	3 - 10
22	X-RAY DIFFRACTION	22	B	11 - 18
23	X-RAY DIFFRACTION	23	B	19 - 37
24	X-RAY DIFFRACTION	24	B	38 - 55
25	X-RAY DIFFRACTION	25	B	56 - 67
26	X-RAY DIFFRACTION	26	B	68 - 74
27	X-RAY DIFFRACTION	27	B	75 - 84
28	X-RAY DIFFRACTION	28	B	91 - 109
29	X-RAY DIFFRACTION	29	B	110 - 118
30	X-RAY DIFFRACTION	30	B	119 - 126
31	X-RAY DIFFRACTION	31	B	127 - 136
32	X-RAY DIFFRACTION	32	B	137 - 147
33	X-RAY DIFFRACTION	33	B	148 - 159
34	X-RAY DIFFRACTION	34	B	160 - 167
35	X-RAY DIFFRACTION	35	B	168 - 191
36	X-RAY DIFFRACTION	36	B	192 - 195
37	X-RAY DIFFRACTION	37	B	196 - 215
38	X-RAY DIFFRACTION	38	B	216 - 228
39	X-RAY DIFFRACTION	39	B	229 - 246
40	X-RAY DIFFRACTION	40	B	247 - 251

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