PDB-5ibx: 1.65 Angstrom Crystal Structure of Triosephosphate Isomerase (TIM...

ID or keywords:

Entry

Database: PDB / ID: 5ibx

Title

1.65 Angstrom Crystal Structure of Triosephosphate Isomerase (TIM) from Streptococcus pneumoniae

Components

(Triosephosphate isomerase) x 2

Keywords

ISOMERASE / triosephosphate isomerase / tpiA / structural genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

triose-phosphate isomerase / triose-phosphate isomerase activity / gluconeogenesis / glycolytic process / cytoplasm
Similarity search - Function

Biological species

Streptococcus pneumoniae serotype 2

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Minasov, G. / Shuvalova, L. / Dubrovska, I. / Flores, K. / Shatsman, S. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: 1.65 Angstrom Crystal Structure of Triosephosphate Isomerase (TIM) from Streptococcus pneumoniae
Authors: Minasov, G. / Shuvalova, L. / Dubrovska, I. / Flores, K. / Shatsman, S. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases

History

Deposition	Feb 22, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 9, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 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_prerelease_seq / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_conn_type 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_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_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_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr2_label_alt_id / _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_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	5ibx_validation.pdf.gz	491.9 KB	Display	wwPDB validaton report
Full document	5ibx_full_validation.pdf.gz	501.7 KB	Display
Data in XML	5ibx_validation.xml.gz	94.2 KB	Display
Data in CIF	5ibx_validation.cif.gz	142.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ib/5ibx ftp://data.pdbj.org/pub/pdb/validation_reports/ib/5ibx	HTTPS FTP

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Related structure data

Related structure data	3m9yS S: Starting model for refinement
Similar structure data	3uwy-d 3uww-d 3uwz-d 3m9y-d 6nxx-d 4ymz-d 2vfh-d 4x22-1 2vom-2 6c2g-1 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
Other databases	TargetTrack: CSGID-idp06251

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (8)

Deposited unit

A: Triosephosphate isomerase

B: Triosephosphate isomerase

C: Triosephosphate isomerase

D: Triosephosphate isomerase

E: Triosephosphate isomerase

F: Triosephosphate isomerase

G: Triosephosphate isomerase

H: Triosephosphate isomerase

hetero molecules

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

1

A: Triosephosphate isomerase

C: Triosephosphate isomerase

hetero molecules

defined by author&software
53.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Triosephosphate isomerase

H: Triosephosphate isomerase

hetero molecules

defined by author&software
53.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: Triosephosphate isomerase

G: Triosephosphate isomerase

hetero molecules

defined by author&software
53.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: Triosephosphate isomerase

F: Triosephosphate isomerase

hetero molecules

defined by author&software
53.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	78.845, 84.351, 92.463
Angle α, β, γ (deg.)	75.43, 65.97, 62.03
Int Tables number	1
Space group name H-M	P1

#1: Protein	Triosephosphate isomerase / TPI / Triose-phosphate isomerase Mass: 26923.432 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466) (bacteria) Strain: D39 / NCTC 7466 / Gene: tpiA, SPD_1404 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Magic / References: UniProt: Q04JH4, triose-phosphate isomerase
#2: Protein	Triosephosphate isomerase / TPI / Triose-phosphate isomerase Mass: 26847.314 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466) (bacteria) Strain: D39 / NCTC 7466 / Gene: tpiA, SPD_1404 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Magic / References: UniProt: Q04JH4, triose-phosphate isomerase
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2372 / 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: 2.16 Å³/Da / Density % sol: 43 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Protein: 7.5mg/ml, 0.25M Sodium chloride, 0.01 M Tris-HCL buffer pH(8.3), 5mM BME; Screen: Classics II(F12), 0.2M Sodium chloride, 0.1M HEPES (pH 7.5), 25%(w/v) PEG 3350.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 16, 2014 / Details: C(111)
Radiation	Monochromator: beryllium lenses / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 1.65→30 Å / Num. obs: 225519 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / B_iso Wilson estimate: 20.1 Å² / CC_1/2: 0.757 / R_merge(I) obs: 0.083 / R_sym value: 0.083 / Net I/σ(I): 14.8
Reflection shell	Resolution: 1.65→1.68 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.622 / Mean I/σ(I) obs: 2.3 / % possible all: 95.5

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3M9Y

3m9y

Resolution: 1.65→29.69 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.921 / SU B: 4.87 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.118 / ESU R Free: 0.113 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23154	11243	5 %	RANDOM
R_work	0.19617	-	-	-
obs	0.19796	212575	97.08 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 22.805 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.41 Å²	0.22 Å²	-0.08 Å²
2-	-	0.05 Å²	-0.12 Å²
3-	-	-	1.1 Å²

Refinement step

Cycle: 1 / Resolution: 1.65→29.69 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14787	0	13	2372	17172

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	15564
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	14817
X-RAY DIFFRACTION	r_angle_refined_deg	1.458	1.961	21171
X-RAY DIFFRACTION	r_angle_other_deg	0.86	3	34277
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.513	5	2107
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.575	26.051	633
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	10.239	15	2550
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.791	15	41
X-RAY DIFFRACTION	r_chiral_restr	0.085	0.2	2402
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	18250
X-RAY DIFFRACTION	r_gen_planes_other	0.01	0.02	3255
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	0.806	1.242	8284
X-RAY DIFFRACTION	r_mcbond_other	0.805	1.241	8283
X-RAY DIFFRACTION	r_mcangle_it	1.259	1.859	10439
X-RAY DIFFRACTION	r_mcangle_other	1.259	1.86	10440
X-RAY DIFFRACTION	r_scbond_it	1.106	1.339	7280
X-RAY DIFFRACTION	r_scbond_other	1.106	1.339	7280
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.72	1.965	10732
X-RAY DIFFRACTION	r_long_range_B_refined	5.727	12.148	20222
X-RAY DIFFRACTION	r_long_range_B_other	5.393	10.764	18562
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.65→1.693 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.275	862	-
R_work	0.24	15412	-
obs	-	-	95.56 %

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	1.4069	-0.5106	-0.4534	1.8833	0.153	0.388	-0.054	-0.1364	-0.0222	0.2323	0.0316	0.0055	0.1183	-0.0499	0.0224	0.1014	-0.0428	-0.0117	0.0623	0.0255	0.0708	-15.2134	1.6033	111.2657
2	0.8974	0.0972	-0.0497	1.1283	-0.137	0.5134	0.0401	-0.0837	-0.0491	0.0369	-0.0332	-0.1467	0.0571	0.0342	-0.0069	0.0587	-0.0299	-0.0165	0.0315	0.0232	0.0611	-2.653	4.8648	105.4485
3	3.256	0.428	0.8357	1.873	0.2087	1.1729	-0.0011	0.0875	-0.2145	-0.0653	0.0017	-0.1839	0.055	0.0323	-0.0006	0.0507	-0.0185	-0.0041	0.0173	0.0271	0.1388	2.7172	-9.843	100.5094
4	0.7542	-0.329	-0.7232	4.1084	-0.1999	0.7855	0.0125	0.1222	-0.1194	0.0251	-0.0301	0.2877	-0.0413	-0.1239	0.0176	0.0927	-0.027	0.001	0.0605	0.0174	0.2097	-8.4607	-12.1914	103.8217
5	2.0251	-0.8466	0.6783	2.166	-1.2009	2.3419	0.0002	0.0919	-0.3176	0.2419	-0.0609	0.2273	0.345	-0.1245	0.0607	0.1937	-0.0817	0.0231	0.0657	0.0248	0.1755	-17.4898	-6.7098	109.4777
6	0.6196	0.2394	-0.2607	1.2605	-0.5285	1.4475	-0.0103	0.0996	-0.0318	-0.2007	0.0898	0.1363	0.2364	-0.1344	-0.0794	0.172	-0.0309	-0.0344	0.0282	0.0123	0.0371	3.5434	17.3216	55.5185
7	0.458	0.0045	-0.2093	0.6343	0.0422	0.7424	-0.0074	-0.0072	0.0018	-0.0814	-0.0089	0.0379	0.0628	-0.0123	0.0162	0.0995	-0.0147	-0.015	0.0099	0.0083	0.0118	4.6505	30.2506	61.7563
8	0.4298	-0.0758	0.1048	0.4671	-0.1047	0.6102	-0.0086	-0.0177	-0.0778	-0.0521	0.0125	0.0126	0.1434	0.0938	-0.0039	0.1062	0.0079	-0.0053	0.0526	0.0236	0.0239	11.7187	22.3847	75.3751
9	1.2878	-0.5763	0.2097	0.8726	0.3242	1.243	-0.0302	-0.0521	-0.0948	-0.0491	0.0782	0.0723	0.2186	0.1275	-0.048	0.1761	0.0017	-0.0002	0.0497	0.0344	0.066	7.5819	12.0874	76.2956
10	0.2682	-0.234	-0.1148	1.6112	-0.5895	1.3826	0.0097	-0.0043	-0.0946	-0.2108	0.0294	0.0275	0.3997	0.122	-0.0391	0.2509	0.0034	-0.0273	0.0405	-0.0011	0.0589	8.8171	9.0752	60.1477
11	1.1691	-0.3379	-0.1098	1.081	-0.414	0.7043	0.0781	-0.1277	0.2391	0.2226	0.0004	0.0849	-0.0887	-0.0557	-0.0785	0.0797	-0.0317	0.053	0.0377	-0.0402	0.128	-15.4496	31.3832	111.9694
12	0.6014	0.522	-0.2315	0.7695	-0.4466	0.4794	0.0303	0.0352	0.0823	-0.0353	0.0291	0.1441	0.0128	-0.0467	-0.0594	0.0524	-0.0138	-0.0023	0.0293	0.0181	0.0936	-13.0197	23.748	94.7397
13	1.6692	0.153	-0.3281	0.5339	-0.2656	0.5306	0.0997	0.1639	0.2946	-0.0082	0.0377	0.183	-0.036	-0.0637	-0.1374	0.0432	0.0047	0.0063	0.0243	0.0524	0.1451	-11.9106	37.5776	89.3465
14	0.3511	-0.366	-0.8051	1.5255	1.1695	1.9534	0.1059	0.0016	0.142	0.1977	0.098	0.0451	-0.1301	0.0166	-0.204	0.1524	-0.004	0.0499	0.0793	0.0221	0.3196	-12.8453	42.7288	99.2612
15	1.161	0.0706	0.0125	1.5008	-0.3576	1.2941	0.0842	-0.0472	0.4138	0.2786	-0.0109	-0.023	-0.2508	0.0639	-0.0733	0.1073	-0.0192	0.0625	0.0103	-0.0286	0.2031	-10.4277	41.2898	107.6527
16	2.6516	1.7636	-0.9306	2.1448	-0.3959	0.6684	-0.1848	0.0234	-0.0689	-0.1839	0.1195	-0.0698	0.0534	-0.0193	0.0654	0.0841	-0.0192	0.0029	0.0172	-0.0081	0.0109	-25.3476	19.0693	49.7953
17	0.9388	-0.1996	-0.2947	1.3843	0.3997	0.7502	-0.0623	0.0336	0.0146	-0.1416	0.0282	0.0766	-0.0245	-0.0658	0.0341	0.1118	-0.0316	-0.0144	0.0242	-0.0037	0.0097	-29.3024	25.5791	45.5637
18	0.766	0.0495	0.0004	0.7835	0.1801	1.1359	-0.0659	-0.1135	-0.0394	0.1041	0.018	0.1235	0.1006	-0.0983	0.0479	0.1003	-0.0091	0.0294	0.055	-0.0081	0.0324	-37.5632	19.9251	62.2489
19	3.3653	-1.3534	0.3577	1.4392	0.0757	1.7325	-0.0851	-0.2753	-0.1376	0.0929	0.0874	0.0483	0.2377	-0.1441	-0.0023	0.1098	-0.0227	0.046	0.0335	0.0061	0.0392	-37.6199	7.441	61.9277
20	0.4399	-0.1157	-0.247	1.3184	0.0882	0.4498	-0.0788	-0.0632	-0.1574	-0.0155	0.0501	-0.0933	0.1499	0.0899	0.0287	0.1393	-0.0161	0.0246	0.0422	0.0029	0.0825	-25.5917	8.3809	52.2804
21	1.4598	-0.0621	0.2369	0.8262	-0.0047	0.471	-0.0092	-0.2651	-0.007	0.095	-0.0496	-0.058	-0.0909	-0.0128	0.0589	0.0864	-0.0298	-0.0118	0.0905	0.0171	0.0166	31.3501	27.306	109.7503
22	1.8287	-0.1512	-0.177	0.9235	-0.1108	1.0478	0.0196	0.0131	0.0905	-0.0761	-0.0059	0.0579	-0.0352	-0.0129	-0.0137	0.0611	-0.0223	-0.0059	0.0294	0.0003	0.0092	19.3506	32.8866	98.8625
23	1.8284	0.6938	0.8064	1.5037	0.1987	0.5751	-0.0662	0.089	0.2717	-0.0368	0.0071	-0.0721	-0.0378	0.0302	0.0591	0.0931	-0.0255	-0.0061	0.043	-0.0038	0.1123	24.0303	44.3189	100.8173
24	3.2309	-1.9797	0.3805	3.1388	-0.3724	0.0637	0.0499	-0.0585	0.2635	0.0514	-0.093	-0.1479	-0.0354	0.0212	0.0432	0.1589	-0.0507	-0.0313	0.134	-0.0014	0.1069	32.8345	40.7954	104.8686
25	11.7216	-10.0543	-2.1197	10.3278	1.8141	0.3861	0.095	-0.3044	0.3055	0.1018	-0.0589	-0.3237	-0.0359	0.0599	-0.036	0.1639	-0.0486	-0.1043	0.1185	-0.0072	0.0877	38.7148	42.8517	111.6776
26	2.0564	-1.033	-0.1662	1.7986	0.6792	1.3756	0.0101	-0.2547	-0.4407	0.2236	0.0033	-0.0275	0.1446	0.0641	-0.0134	0.1335	-0.0498	-0.023	0.1178	0.146	0.2359	36.091	-0.5936	111.648
27	1.0079	0.1223	-0.0716	1.004	0.1472	0.4985	0.0471	0.0313	-0.2559	-0.0317	-0.0547	-0.1215	0.0193	-0.0063	0.0077	0.0449	-0.0073	-0.0009	0.0389	0.0326	0.1191	36.4186	6.7096	96.4948
28	6.2141	-2.4177	-2.3248	4.5755	2.452	1.9699	0.2416	0.3579	-0.0984	-0.1429	-0.2055	0.111	-0.0273	-0.2958	-0.0362	0.0796	-0.0201	-0.0013	0.0895	0.0139	0.184	23.3038	-9.6077	93.582
29	1.25	0.0084	-0.5265	1.3235	-0.4988	1.7782	0.0123	0.0408	-0.4732	-0.0569	-0.0551	-0.1251	0.2139	-0.0303	0.0429	0.0675	-0.0004	-0.0033	0.0057	0.0021	0.2717	36.506	-8.8686	93.902
30	1.1373	-0.1243	-0.3128	4.3262	1.0722	1.8385	-0.0921	-0.1849	-0.4614	0.5677	0.0623	0.0314	0.2126	0.0918	0.0299	0.1247	-0.0262	-0.0016	0.0866	0.111	0.2191	31.5064	-6.628	111.1757
31	1.0368	-0.179	-0.109	1.0123	0.11	0.7873	0.0198	-0.0507	0.2789	-0.1017	0.0382	-0.1076	-0.1608	0.0396	-0.058	0.127	-0.0326	0.0088	0.0197	-0.0269	0.0963	-23.7003	44.547	52.9617
32	2.2877	0.1233	0.0479	1.756	0.4794	0.8207	0.0569	-0.3389	0.4887	0.2698	-0.0598	0.0007	-0.0139	0.0163	0.0029	0.1785	-0.0483	0.0073	0.1178	-0.1397	0.1848	-21.2873	49.651	68.9253
33	5.737	-2.0105	-2.5543	0.8329	0.4337	2.8058	-0.116	-0.1289	0.4707	0.0144	0.1599	-0.2059	0.085	-0.4526	-0.0439	0.2008	-0.0387	0.0131	0.262	-0.2438	0.3975	-36.5601	55.6636	66.6994
34	2.7855	-1.1685	1.3848	2.0203	-0.1234	2.6721	-0.0572	-0.2254	0.3525	0.0871	0.0051	-0.1252	-0.0337	-0.1897	0.052	0.2051	-0.0554	0.0097	0.1041	-0.1606	0.324	-23.5213	61.6591	64.8701
35	2.7137	1.0534	3.2597	2.7327	0.4801	5.5436	0.0618	0.1244	0.3817	-0.2072	0.0599	0.1965	-0.1509	-0.0231	-0.1217	0.264	0.0242	0.0719	0.1221	0.0369	0.3391	-31.0732	57.2727	49.1675
36	0.6541	0.2329	-0.1359	0.8211	0.0013	0.5332	-0.0313	0.0854	0.0303	-0.1676	0.0491	0.0598	-0.0317	0.0093	-0.0177	0.1391	-0.0193	-0.0167	0.0326	0.0219	0.0206	8.7856	44.9377	50.2531
37	1.0819	-0.2296	-0.2807	0.9615	0.0745	0.8806	0.0185	-0.1532	0.0983	0.0162	0.0627	-0.1099	-0.0019	0.0781	-0.0813	0.0511	-0.014	0.003	0.0277	-0.0199	0.0219	23.1184	49.6058	61.3229
38	3.4366	-1.0692	-1.183	1.0189	0.2785	1.4074	-0.0861	-0.1575	0.0819	-0.0593	0.1547	-0.1055	-0.1935	0.0983	-0.0686	0.1	-0.0196	0.0171	0.0275	-0.0151	0.0716	24.3368	61.9486	59.1256
39	1.783	-2.5208	1.0438	3.5868	-1.4755	0.6114	-0.028	-0.1261	-0.189	-0.0396	0.1484	0.2935	-0.018	-0.0693	-0.1203	0.2979	-0.0047	-0.0076	0.1293	0.002	0.2176	12.1656	63.0574	56.1768
40	1.8447	0.7469	-0.5015	2.5402	-0.4077	0.1951	0.0502	-0.0628	0.2386	-0.1176	0.0552	0.2603	-0.0763	-0.0206	-0.1053	0.2078	0.0006	0.0027	0.0709	0.0423	0.1131	7.0571	60.2387	52.9359

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 28
2	X-RAY DIFFRACTION	2	A	29 - 172
3	X-RAY DIFFRACTION	3	A	173 - 208
4	X-RAY DIFFRACTION	4	A	209 - 233
5	X-RAY DIFFRACTION	5	A	234 - 251
6	X-RAY DIFFRACTION	6	B	2 - 40
7	X-RAY DIFFRACTION	7	B	41 - 103
8	X-RAY DIFFRACTION	8	B	104 - 180
9	X-RAY DIFFRACTION	9	B	181 - 216
10	X-RAY DIFFRACTION	10	B	217 - 251
11	X-RAY DIFFRACTION	11	C	2 - 65
12	X-RAY DIFFRACTION	12	C	66 - 141
13	X-RAY DIFFRACTION	13	C	142 - 201
14	X-RAY DIFFRACTION	14	C	202 - 224
15	X-RAY DIFFRACTION	15	C	225 - 251
16	X-RAY DIFFRACTION	16	D	3 - 18
17	X-RAY DIFFRACTION	17	D	19 - 93
18	X-RAY DIFFRACTION	18	D	94 - 171
19	X-RAY DIFFRACTION	19	D	172 - 206
20	X-RAY DIFFRACTION	20	D	207 - 251
21	X-RAY DIFFRACTION	21	E	1 - 107
22	X-RAY DIFFRACTION	22	E	108 - 172
23	X-RAY DIFFRACTION	23	E	173 - 225
24	X-RAY DIFFRACTION	24	E	226 - 241
25	X-RAY DIFFRACTION	25	E	242 - 251
26	X-RAY DIFFRACTION	26	F	2 - 36
27	X-RAY DIFFRACTION	27	F	37 - 172
28	X-RAY DIFFRACTION	28	F	173 - 186
29	X-RAY DIFFRACTION	29	F	187 - 233
30	X-RAY DIFFRACTION	30	F	234 - 251
31	X-RAY DIFFRACTION	31	G	3 - 113
32	X-RAY DIFFRACTION	32	G	114 - 165
33	X-RAY DIFFRACTION	33	G	166 - 178
34	X-RAY DIFFRACTION	34	G	179 - 231
35	X-RAY DIFFRACTION	35	G	232 - 250
36	X-RAY DIFFRACTION	36	H	2 - 92
37	X-RAY DIFFRACTION	37	H	93 - 172
38	X-RAY DIFFRACTION	38	H	173 - 206
39	X-RAY DIFFRACTION	39	H	207 - 225
40	X-RAY DIFFRACTION	40	H	226 - 252

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