PDB-4hso: Crystal structure of S213G variant DAH7PS from Neisseria meningitidis

ID or keywords:

Entry

Database: PDB / ID: 4hso

Title

Crystal structure of S213G variant DAH7PS from Neisseria meningitidis

Components

3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

Keywords

TRANSFERASE / DAHP / DAHPS / DAH7PS /

TIM BARREL /

ALLOSTERIC REGULATION / AROMATIC BIOSYNTHESIS /

SHIKIMATE PATHWAY

Function / homology

Function and homology information

3-deoxy-7-phosphoheptulonate synthase /

3-deoxy-7-phosphoheptulonate synthase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process /

metal ion binding /

cytoplasm
Similarity search - Function

Biological species

Neisseria meningitidis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Cross, P.J. / Pietersma, A.L. / Allison, T.M. / Wilson-Coutts, S.M. / Cochrane, F.C. / Parker, E.J.

Citation

Journal: Protein Sci. / Year: 2013
Title: Neisseria meningitidis expresses a single 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase that is inhibited primarily by phenylalanine.
Authors: Cross, P.J. / Pietersma, A.L. / Allison, T.M. / Wilson-Coutts, S.M. / Cochrane, F.C. / Parker, E.J.

History

Deposition	Oct 30, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 11, 2013	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 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_ncs_dom_lim / 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_label_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_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	4hso.cif.gz	530.5 KB	Display	PDBx/mmCIF format
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PDBx/mmJSON format	4hso.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/hs/4hso ftp://data.pdbj.org/pub/pdb/validation_reports/hs/4hso	HTTPS FTP

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Related structure data

Related structure data	4hsnSC 4ixxC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5czs-d 5dcd-d 5d05-d 4umb-d 5d02-d 5czt-d 4uc5-d 5dce-d 5d03-d 5dcb-d 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	#22 - Oct 2001 Photosystem I similarity (1) #50 - Feb 2004 Glycolytic Enzymes similarity (1) #142 - Oct 2011 PDB Pioneers similarity (1)

Deposited unit

A: 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

B: 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

C: 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

D: 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

hetero molecules

156 kDa, 4 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)	73.523, 136.995, 76.212
Angle α, β, γ (deg.)	90.000, 96.630, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	B
2	4	C
1	5	B
2	5	D
1	6	C
2	6	D

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASP	ASP	ARG	ARG	A	A	8 - 349	8 - 349
2	1	ASP	ASP	ARG	ARG	B	B	8 - 349	8 - 349
1	2	PRO	PRO	ARG	ARG	A	A	6 - 349	6 - 349
2	2	PRO	PRO	ARG	ARG	C	C	6 - 349	6 - 349
1	3	PRO	PRO	ARG	ARG	A	A	6 - 349	6 - 349
2	3	PRO	PRO	ARG	ARG	D	D	6 - 349	6 - 349
1	4	ASP	ASP	ARG	ARG	B	B	8 - 349	8 - 349
2	4	ASP	ASP	ARG	ARG	C	C	8 - 349	8 - 349
1	5	ASP	ASP	ARG	ARG	B	B	8 - 349	8 - 349
2	5	ASP	ASP	ARG	ARG	D	D	8 - 349	8 - 349
1	6	TYR	TYR	ALA	ALA	C	C	5 - 350	5 - 350
2	6	TYR	TYR	ALA	ALA	D	D	5 - 350	5 - 350

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	3-deoxy-D-arabino-heptulosonate 7-phosphate synthase / Phospho-2-dehydro-3-deoxyheptonate aldolase / DAHP synthase / Phospho-2-keto-3-deoxyheptonate aldolase Mass: 38682.109 Da / Num. of mol.: 4 / Mutation: S213G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Neisseria meningitidis (bacteria) / Strain: MC58 (serogroup B) / Gene: aroG, NMB0307 / Plasmid: pT7-7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q9K169, 3-deoxy-7-phosphoheptulonate synthase
#2: Chemical	ChemComp-TYR / TYROSINE / Tyrosine Type: L-peptide linking / Mass: 181.189 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₉H₁₁NO₃
#3: Chemical	ChemComp-PEP / PHOSPHOENOLPYRUVATE / Phosphoenolpyruvic acid Mass: 168.042 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₅O₆P
#4: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mn
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 257 / 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: 50.08 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: A protein solution [11 mg/mL in 10 mM BTP buffer (pH 7.3)] was mixed 1:1 (v/v) with a reservoir solution containing 0.2 M trimethylamine N-oxide, 0.1 M Tris (pH 8.5), 15% 20% (w/v) PEG 2000 ...Details: A protein solution [11 mg/mL in 10 mM BTP buffer (pH 7.3)] was mixed 1:1 (v/v) with a reservoir solution containing 0.2 M trimethylamine N-oxide, 0.1 M Tris (pH 8.5), 15% 20% (w/v) PEG 2000 mme, 0.4 mM MnSO4. The drop sizes were 2 uL, and the volume of the reservoir solution was 500 uL, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K

Crystal

Density Matthews: 2.46 Å³/Da / Density % sol: 50.08 %

Crystal grow

Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: A protein solution [11 mg/mL in 10 mM BTP buffer (pH 7.3)] was mixed 1:1 (v/v) with a reservoir solution containing 0.2 M trimethylamine N-oxide, 0.1 M Tris (pH 8.5), 15% 20% (w/v) PEG 2000 ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

Australian Synchrotron

/ Beamline: MX2 / Wavelength: 0.9537 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9537 Å / Relative weight: 1

Reflection

Resolution: 2.1→19.571 Å / Num. all: 86154 / Num. obs: 86154 / % possible obs: 98.8 % / Redundancy: 3.7 % / R_sym value: 0.047 / Net I/σ(I): 17.9

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_sym value	% possible all
2.1-2.21	3.8	0.393	1.9	47490	12659	0.393	99.7
2.21-2.35	3.7	0.284	2.5	43093	11754	0.284	97.9
2.35-2.51	3.8	0.182	4.2	42460	11260	0.182	99.7
2.51-2.71	3.7	0.128	6	38924	10426	0.128	99
2.71-2.97	3.8	0.083	9.4	36445	9647	0.083	99.9
2.97-3.32	3.8	0.05	15.2	33133	8788	0.05	99.6
3.32-3.83	3.7	0.031	22.8	27417	7511	0.031	97.1
3.83-4.7	3.7	0.024	27.6	23387	6376	0.024	97.4
4.7-6.64	3.7	0.021	31.2	18886	5057	0.021	99.3
6.64-19.571	3.6	0.017	35	9650	2676	0.017	94.9

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Processing

Software

Name	Version	Classification
SCALA	3.3.20	data scaling
REFMAC		refinement
PDB_EXTRACT	3.11	data extraction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4HSN

4hsn

Resolution: 2.1→19.53 Å / Cor.coef. F_o:F_c: 0.95 / Cor.coef. F_o:F_c free: 0.931 / WR_factor R_free: 0.2274 / WR_factor R_work: 0.191 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8301 / SU B: 11.901 / SU ML: 0.153 / SU R Cruickshank DPI: 0.2333 / SU R_free: 0.1896 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.233 / ESU R Free: 0.19 / 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	0.2424	4334	5 %	RANDOM
R_work	0.204	-	-	-
obs	0.2059	86108	98.74 %	-

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 max: 103.89 Å² / B_iso mean: 39.6033 Å² / B_iso min: 20.63 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.78 Å²	-0 Å²	-0.1 Å²
2-	-	2.38 Å²	-0 Å²
3-	-	-	-1.54 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→19.53 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10495	0	96	257	10848

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.019	10807
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	10308
X-RAY DIFFRACTION	r_angle_refined_deg	1.61	1.966	14647
X-RAY DIFFRACTION	r_angle_other_deg	1.431	3	23676
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.21	5	1382
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.988	24.021	475
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.868	15	1814
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.26	15	73
X-RAY DIFFRACTION	r_chiral_restr	0.093	0.2	1643
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.021	12350
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	2407

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: LOCAL / Weight: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms
1	1	A	20489	0.1
1	2	B	20489	0.1
2	1	A	20423	0.12
2	2	C	20423	0.12
3	1	A	21033	0.1
3	2	D	21033	0.1
4	1	B	19987	0.12
4	2	C	19987	0.12
5	1	B	20329	0.1
5	2	D	20329	0.1
6	1	C	20475	0.12
6	2	D	20475	0.12

LS refinement shell

Resolution: 2.1→2.155 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.294	335	-
R_work	0.273	6082	-
all	-	6417	-
obs	-	-	99.74 %

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	2.0614	0.3066	-0.0762	0.5859	-0.6196	0.9213	0.0468	0.0904	0.2601	-0.0124	-0.0398	-0.0608	-0.0849	-0.0238	-0.0069	0.1132	-0.0075	-0.0186	0.1039	0.0531	0.2411	-5.824	-70.092	-15.579
2	1.6455	0.2037	-0.0091	1.7749	0.5239	0.9453	-0.0279	0.1216	-0.1516	-0.11	-0.0187	-0.1181	0.1025	0.1336	0.0466	0.0556	0.0095	-0.0013	0.0653	0.0108	0.2371	4.841	-90.181	-10.36
3	10.5679	-1.0828	-5.3665	0.1148	0.5514	2.7262	0.2158	-0.1791	0.3094	-0.0089	-0.0368	-0.0154	-0.1248	0.0804	-0.179	0.1594	-0.0724	0.0472	0.2874	0.0331	0.2667	-7.514	-75.657	2.988
4	1.4991	0.2925	0.3074	1.8107	-0.0747	0.7456	-0.0538	-0.0132	0.12	0.034	-0.0277	0.0072	-0.0433	-0.0203	0.0814	0.0306	-0.0111	-0.0162	0.0733	0.0248	0.2361	-1.237	-74.357	-10.172
5	1.0423	-0.1365	0.072	0.9456	-0.466	0.5558	0.0194	0.0361	-0.0939	-0.0591	0.0617	0.1221	0.0557	-0.049	-0.0811	0.0678	-0.0373	-0.0336	0.0758	-0.021	0.2505	-15.633	-87.583	-9.543
6	1.7514	0.1386	0.6978	1.5235	0.2375	2.0309	0.0511	-0.1139	-0.2545	0.0117	-0.0483	0.0002	0.2196	0.046	-0.0028	0.0768	-0.0158	-0.0078	0.0427	0.0047	0.3171	-5.808	-100.529	-2.119
7	1.8096	0.2267	0.0301	1.4291	0.2527	1.88	0.0572	-0.1334	-0.2067	0.0346	-0.054	-0.1555	0.098	0.1628	-0.0032	0.0445	0.0041	-0.0077	0.1052	0.0528	0.2624	6.87	-91.227	0.197
8	0.6094	0.9149	-0.0657	10.2619	-1.4529	0.2674	0.4222	-0.1583	0.2309	-1.9291	-0.4742	-0.8561	0.4108	0.0823	0.052	1.0731	0.0523	0.311	0.1722	-0.0897	0.5983	-16.15	-77.145	-25.525
9	1.4201	-0.0224	-0.7763	0.6591	-0.373	2.0702	0.0212	-0.0746	0.1396	0.0955	0.1245	0.1207	-0.0602	-0.2593	-0.1457	0.0208	0.0055	-0.017	0.1197	0.0532	0.2568	-40.307	-66.032	-0.471
10	1.0288	0.4685	-0.7556	0.2565	-0.3682	0.5713	-0.1197	-0.1687	-0.3678	-0.1703	-0.0902	-0.0879	0.1456	0.1491	0.2099	0.3477	0.0386	-0.1018	0.2595	0.0251	0.4603	-32.637	-79.969	-13.701
11	1.6783	-0.0803	-0.0684	0.8741	-0.7646	3.4625	-0.0561	0.1308	0.0483	0.0141	0.1234	-0.0572	0.2292	-0.0625	-0.0673	0.0386	-0.0384	-0.034	0.1318	0.0525	0.2991	-35.261	-68.891	-12.107
12	1.0251	-0.0686	-0.2359	0.6485	-0.4472	0.8319	0.005	-0.1189	-0.0301	0.0219	0.0084	-0.0086	0.0321	-0.0137	-0.0133	0.0337	-0.0192	-0.0395	0.1084	0.0088	0.2317	-24.104	-73.498	2.312
13	1.8155	-0.0685	0.7622	1.0697	0.2022	1.1185	-0.0504	-0.1196	-0.2325	0.015	0.1	0.0853	0.173	-0.1065	-0.0496	0.0651	-0.0524	-0.0169	0.1276	0.0666	0.2416	-40.492	-82.079	5.651
14	8.0969	0.1947	2.6418	4.7145	2.7714	12.8273	-0.0438	-0.8176	0.0489	0.2517	0.1187	0.1709	-0.2341	-0.583	-0.0748	0.037	0.0364	0.0587	0.2846	0.1472	0.2426	-48.19	-74.477	16.246
15	15.0771	-1.1387	5.4087	1.6482	-0.1951	2.0204	0.796	0.3987	-0.7588	-0.128	-0.4366	0.2148	0.3715	-0.0064	-0.3594	0.205	-0.1367	-0.1639	0.3325	0.0278	0.3677	-17.562	-62.488	-39.931
16	1.204	0.7365	-0.0237	1.6612	-0.5479	0.6456	0.0098	-0.0084	0.0097	0.0458	-0.0436	-0.1457	-0.0652	0.1276	0.0338	0.0253	-0.032	-0.0236	0.0764	0.0366	0.2214	10.073	-38.912	-23.002
17	1.5906	-0.8767	4.6421	6.6523	-8.7297	19.7546	-0.3719	-0.2437	0.1588	-0.976	0.0262	-0.0836	0.2486	-0.8018	0.3457	0.4646	-0.0184	-0.1494	0.6755	0.2357	0.2998	1.734	-48.663	-39.387
18	2.161	0.5994	-0.6531	2.9411	0.1312	0.3398	0.0122	0.1882	-0.1546	-0.2014	0.0223	-0.0007	0.0296	-0.0557	-0.0345	0.0728	-0.0138	-0.0302	0.1076	0.0374	0.236	3.631	-48.769	-27.255
19	1.3729	0.5171	-0.1681	0.9376	-0.4537	0.6861	-0.0049	0.1851	0.1731	-0.0238	0.0959	0.0784	-0.0474	0.0142	-0.091	0.0388	-0.0024	-0.0144	0.1033	0.0606	0.2567	-8.442	-35.006	-30.315
20	11.9941	-1.2255	-10.5506	2.9103	1.8974	10.6286	0.2626	0.3052	0.6343	-0.3229	0.1186	0.3582	-0.4805	-0.1475	-0.3812	0.1934	-0.0661	-0.1634	0.0999	0.1901	0.3913	0.944	-17.726	-38.604
21	1.3834	0.0523	-0.3136	1.4706	-0.86	1.7401	-0.1296	0.273	0.1765	-0.174	-0.0161	-0.1376	-0.0174	0.1225	0.1457	0.0769	-0.0866	-0.0148	0.1492	0.0781	0.2524	12.508	-28.864	-35.821
22	2.1866	0.4203	-0.301	1.0216	-0.5612	0.5656	0.1097	-0.1638	-0.0419	0.0062	-0.0084	-0.0099	0.1012	-0.1193	-0.1013	0.1021	-0.0093	-0.0526	0.1392	0.0758	0.2927	-23.512	-52.449	-33.561
23	1.0502	-0.2367	0.397	0.7078	-0.2472	2.0171	0.045	0.0009	0.0456	-0.0238	0.0154	0.0433	-0.0002	-0.0193	-0.0604	0.0164	-0.0135	-0.0426	0.1106	0.0934	0.2743	-32.562	-43.544	-39.747
24	0.4525	-0.0241	0.5283	0.7137	-0.4662	1.3299	0.022	0.151	0.0014	-0.0854	-0.0244	-0.0166	0.0393	0.171	0.0025	0.0236	-0.0008	-0.0373	0.1554	0.0567	0.2085	-15.64	-46.712	-43.408
25	15.8687	-10.3861	-2.1302	10.0947	5.1599	4.5944	-0.1585	0.6216	0.1869	-0.5075	0.1775	-0.0861	-0.6498	0.6572	-0.019	0.1523	-0.0553	0.0049	0.3777	0.1079	0.1441	-17.486	-33.168	-62.125
26	1.7914	-1.2921	-0.6072	1.5616	0.4806	1.818	0.0503	0.1412	0.1094	-0.1805	0.0513	0.0689	-0.2034	0.1864	-0.1016	0.0875	-0.0411	-0.0677	0.1492	0.0987	0.2162	-26.589	-34.63	-55.573
27	2.5941	-1.2086	-1.3211	1.7572	0.4668	0.7376	-0.0936	-0.2357	0.2821	0.1697	0.1711	0.2634	-0.0127	0.0726	-0.0775	0.1222	0.0677	-0.076	0.2248	0.025	0.4325	-37.3	-30.281	-38.072
28	5.2496	-2.6819	-4.3431	5.634	3.7262	10.2887	0.2459	0.5469	-0.0843	-0.4844	-0.1094	-0.0417	-0.0972	-0.0983	-0.1364	0.1262	0.0143	-0.1095	0.1852	0.0936	0.2558	-36.147	-39.369	-62.609

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	6 - 43
2	X-RAY DIFFRACTION	2	A	44 - 97
3	X-RAY DIFFRACTION	3	A	98 - 108
4	X-RAY DIFFRACTION	4	A	109 - 162
5	X-RAY DIFFRACTION	5	A	163 - 249
6	X-RAY DIFFRACTION	6	A	250 - 302
7	X-RAY DIFFRACTION	7	A	303 - 350
8	X-RAY DIFFRACTION	8	B	8 - 17
9	X-RAY DIFFRACTION	9	B	18 - 95
10	X-RAY DIFFRACTION	10	B	96 - 115
11	X-RAY DIFFRACTION	11	B	116 - 149
12	X-RAY DIFFRACTION	12	B	150 - 249
13	X-RAY DIFFRACTION	13	B	250 - 333
14	X-RAY DIFFRACTION	14	B	334 - 350
15	X-RAY DIFFRACTION	15	C	5 - 17
16	X-RAY DIFFRACTION	16	C	18 - 96
17	X-RAY DIFFRACTION	17	C	97 - 113
18	X-RAY DIFFRACTION	18	C	114 - 162
19	X-RAY DIFFRACTION	19	C	163 - 241
20	X-RAY DIFFRACTION	20	C	242 - 254
21	X-RAY DIFFRACTION	21	C	255 - 350
22	X-RAY DIFFRACTION	22	D	5 - 51
23	X-RAY DIFFRACTION	23	D	52 - 149
24	X-RAY DIFFRACTION	24	D	150 - 242
25	X-RAY DIFFRACTION	25	D	243 - 253
26	X-RAY DIFFRACTION	26	D	254 - 309
27	X-RAY DIFFRACTION	27	D	310 - 331
28	X-RAY DIFFRACTION	28	D	332 - 350

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