PDB-2wwr: Crystal Structure of Human Glyoxylate Reductase Hydroxypyruvate R...

ID or keywords:

Entry

Database: PDB / ID: 2wwr

Title

Crystal Structure of Human Glyoxylate Reductase Hydroxypyruvate Reductase

Components

GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

Keywords

OXIDOREDUCTASE / MOLECULAR CONFORMATION

Function / homology

Function and homology information

dicarboxylic acid metabolic process / hydroxypyruvate reductase (NADPH) activity / hydroxypyruvate reductase / glyoxylate reductase (NADP+) / hydroxypyruvate reductase (NADH) activity / glyoxylate metabolic process / hydroxypyruvate reductase [NAD(P)H] activity / glyoxylate reductase (NADPH) activity / Glyoxylate metabolism and glycine degradation / carboxylic acid binding ...
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.82 Å

Authors

Booth, M.P.S. / Conners, R. / Rumsby, G. / Brady, R.L.

Citation

Journal: J.Mol.Biol. / Year: 2006
Title: Structural Basis of Substrate Specificity in Human Glyoxylate Reductase/Hydroxypyruvate Reductase.
Authors: Booth, M.P. / Conners, R. / Rumsby, G. / Brady, R.L.

History

Deposition	Oct 26, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 13, 2010	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Dec 20, 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 / struct_conn / struct_ncs_dom_lim / struct_site 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 / _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.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 / _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_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	2wwr.cif.gz	248.6 KB	Display	PDBx/mmCIF format
PDB format	pdb2wwr.ent.gz	200.5 KB	Display	PDB format
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Validation report

Summary document	2wwr_validation.pdf.gz	465.3 KB	Display	wwPDB validaton report
Full document	2wwr_full_validation.pdf.gz	486.3 KB	Display
Data in XML	2wwr_validation.xml.gz	44.8 KB	Display
Data in CIF	2wwr_validation.cif.gz	61 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ww/2wwr ftp://data.pdbj.org/pub/pdb/validation_reports/ww/2wwr	HTTPS FTP

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Related structure data

Related structure data	2gcgSC 2h1s S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6bii-d 2q50-2 5v72-2 6t8c-2 5uog-1 2h1s-2 2cuk-2 5v7g-1 6v89-1 2h1s-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) 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

Deposited unit

A: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

B: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

C: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

D: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

hetero molecules

144 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

C: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

D: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

hetero molecules

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

2

A: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

B: GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	67.356, 116.080, 198.230
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	B
2	1	D

NCS domain segments:

Ens-ID: 1 / Refine code: 1

Dom-ID	Component-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	LEU	LEU	HIS	HIS	B	B	45 - 53	47 - 55
2	1	LEU	LEU	HIS	HIS	D	D	45 - 53	47 - 55
1	2	ASP	ASP	ASN	ASN	B	B	61 - 74	63 - 76
2	2	ASP	ASP	ASN	ASN	D	D	61 - 74	63 - 76
1	3	LEU	LEU	GLU	GLU	B	B	88 - 92	90 - 94
2	3	LEU	LEU	GLU	GLU	D	D	88 - 92	90 - 94
1	4	ARG	ARG	VAL	VAL	B	B	96 - 100	98 - 102
2	4	ARG	ARG	VAL	VAL	D	D	96 - 100	98 - 102

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.7202, 0.5409, -0.4346), (0.5091, -0.01358, -0.8606), (-0.4714, -0.841, -0.2656)	-54.09, -30.53, -68.94
2	given	(1, 0.007176, -0.001939), (0.007185, -1, 0.004512), (-0.001907, -0.004526, -1)	33.61, 0.05581, -51
3	given	(-0.7025, 0.5101, -0.4963), (-0.5622, 0.02981, 0.8265), (0.4364, 0.8596, 0.2658)	-23.14, 27.67, 17.15

#1: Protein	GLYOXYLATE REDUCTASE/HYDROXYPYRUVATE REDUCTASE Mass: 35869.363 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PTRCHISB / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): ROSETTA / References: UniProt: Q9UBQ7, glyoxylate reductase (NADP+)
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 47 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	FIRST TWO RESIDUES IN CHAIN SEQUENCE ARE CLONING ARTIFACTS

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.7 Å³/Da / Density % sol: 54.5 % / Description: NONE
Crystal grow	Details: 0.1M SODIUM CACODYLATE PH 6.75, 10% PEG 8K, 0.25M MAGNESIUM ACETATE TETRAHYDRATE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.95
Detector	Type: ADSC CCD / Detector: CCD / Date: Dec 14, 2007
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95 Å / Relative weight: 1
Reflection	Resolution: 2.85→50 Å / Num. obs: 34609 / % possible obs: 91 % / Observed criterion σ(I): 2 / Redundancy: 11.1 % / R_merge(I) obs: 0.18 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.85→2.95 Å / Redundancy: 8.8 % / R_merge(I) obs: 0.79 / Mean I/σ(I) obs: 2 / % possible all: 87.6

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2GCG

2gcg

Resolution: 2.82→100 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.888 / SU B: 31.778 / SU ML: 0.294 / Cross valid method: THROUGHOUT / ESU R Free: 0.441 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27857	1737	5 %	RANDOM
R_work	0.21739	-	-	-
obs	0.22036	32826	90.63 %	-

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: 36.093 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.87 Å²	0 Å²	0 Å²
2-	-	3.55 Å²	0 Å²
3-	-	-	-2.69 Å²

Refinement step

Cycle: LAST / Resolution: 2.82→100 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9591	0	2	47	9640

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	9421
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.073	1.977	12814
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.096	5	1230
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.055	24.011	359
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.202	15	1521
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.969	15	62
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	1528
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.02	7004
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.191	0.2	3930
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.296	0.2	6378
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.118	0.2	270
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	0.167	0.2	38
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.113	0.2	7
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	0.242	1.5	6354
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.433	2	9881
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.536	3	3443
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	0.903	4.5	2933
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

Refine LS restraints NCS

Ens-ID: 1 / Number: 135 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	B	tight positional	0.03	0.05
2	D	tight positional	0.03	0.05
1	B	tight thermal	0.37	0.5
2	D	tight thermal	0.37	0.5

LS refinement shell

Resolution: 2.82→2.898 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.328	147	-
R_work	0.262	2126	-
obs	-	-	82.56 %

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	9.4765	-2.2534	-0.5423	11.876	-1.095	0.1631	-0.1831	-0.3475	0.0754	0.6351	-0.0855	-0.4326	-0.3292	0.1271	0.2686	0.263	-0.0259	-0.0319	0.1539	0.0468	-0.0043	-38.9173	21.9335	-30.6182
2	4.0416	1.8021	-0.2182	4.9783	-0.0513	0.2663	0.1453	-0.4994	0.3523	0.3424	-0.0577	0.1979	-0.2236	0.009	-0.0875	0.2095	-0.0065	0.0392	0.1615	-0.0287	0.1412	-44.3505	18.6201	-29.0255
3	2.4922	-1.8365	0.0043	1.996	0.309	0.1517	-0.0067	0.0898	0.0504	-0.0286	-0.0309	0.0381	-0.0268	-0.0472	0.0375	0.1895	-0.0192	0.0275	0.0925	0.0228	0.1902	-38.8073	13.1161	-44.0662
4	2.5377	-1.3805	0.5561	3.4251	-1.0204	1.4501	0.0884	0.211	-0.2449	-0.4183	0.0282	0.3103	0.2551	-0.0384	-0.1166	0.1163	-0.0699	-0.0424	0.073	-0.0696	0.1651	-18.2816	-6.3802	-54.2615
5	2.7915	0.6898	0.65	1.2118	0.4127	0.2124	0.0396	0.3154	0.2728	-0.7218	0.1108	-0.1056	-0.0644	0.2592	-0.1504	0.2897	0.0012	-0.0501	0.1222	0.0486	0.1162	-20.6717	8.5808	-61.0647
6	6.4501	3.4288	2.1701	11.0713	0.4927	2.8739	-0.3297	0.6633	0.537	-1.2831	0.4457	0.8666	-0.2479	-0.2197	-0.116	0.2296	0.0133	-0.1547	0.1051	0.0879	0.0958	-29.2732	8.1835	-65.8602
7	4.0991	-0.6889	3.8167	0.1238	-0.942	14.7699	0.0987	0.5164	-0.0684	-0.1919	-0.2473	0.2967	0.4197	-0.1425	0.1486	0.1998	-0.0308	-0.1912	0.0309	-0.083	0.368	-33.7128	-6.4511	-63.2847
8	3.8695	0.5754	-1.6847	1.2092	-0.282	3.762	0.0222	-0.0544	-0.3717	-0.0931	-0.0763	0.4387	0.2049	-0.3365	0.0541	0.1304	-0.0568	-0.0664	0.0213	-0.0007	0.3406	-36.4806	-5.5842	-50.7131
9	1.922	-3.4058	-1.084	11.6815	2.3034	1.5341	0.0577	-0.1509	0.1179	0.1185	-0.0288	-0.2345	-0.1777	0.3375	-0.0289	0.1137	-0.0393	0.0448	0.1097	0.0645	0.2405	-31.297	15.5578	-40.2147
10	9.3451	-2.3507	-1.7601	6.5841	0.6775	9.9301	-0.5907	0.4461	0.9195	-0.2474	0.3297	0.2072	-0.7165	0.9735	0.261	0.1817	-0.0387	-0.0032	-0.0614	0.0424	0.2418	-40.0215	31.1565	-44.3636
11	4.7985	0.1277	0.4916	5.7833	-1.5457	6.5004	0.0183	0.2131	-0.3905	-0.3334	0.0443	-0.1305	0.8342	-0.235	-0.0626	0.1772	-0.0212	0.0893	0.06	-0.0196	0.1188	-2.5384	-24.7115	-63.2581
12	4.5055	3.9215	-5.0626	4.8348	-1.4346	11.9005	-0.2745	0.5951	-0.089	-0.3641	-0.0931	-0.0688	0.3547	-0.1578	0.3676	0.1089	0.1114	0.045	0.0608	-0.0015	0.1797	-1.7846	-29.0201	-56.5639
13	6.0108	0.2236	1.1931	9.1937	1.3363	2.75	0.4943	-0.5082	-0.2632	0.4548	-0.2755	-0.5836	0.2181	0.5792	-0.2188	0.021	0.0853	-0.0213	-0.0334	0.0452	0.153	8.1516	-26.1807	-53.1534
14	2.7111	-4.0259	1.9557	5.9808	-2.8385	3.2534	-0.2187	-0.5181	-0.7322	0.5682	-0.2655	-0.0778	-0.9693	-0.552	0.4842	0.0538	-0.0383	0.0232	0.0391	-0.0264	0.1607	4.0869	-14.6664	-54.6181
15	6.4356	3.3412	-2.0833	2.148	-0.4263	1.7133	-0.1694	-0.7511	0.1288	-0.1564	0.0228	-0.9672	-0.289	0.4272	0.1465	-0.0422	0.0607	0.0264	0.0043	-0.0634	0.1549	10.6275	-14.409	-55.1041
16	4.0324	0.3843	0.8525	0.5147	0.7574	1.1366	0.3463	-0.0822	-0.0948	-0.3476	-0.3204	0.0687	-0.7425	0.1064	-0.0259	0.2341	0.027	0.0022	0.0047	0.0344	0.2868	-13.9418	0.2735	-47.8681
17	2.8474	-0.5021	0.9339	0.8319	0.0092	0.3543	0.0267	0.0031	-0.0303	0.103	-0.1148	0.0305	-0.1063	-0.0679	0.0881	0.1529	-0.0094	0.0287	0.0708	-0.0028	0.1721	-19.5994	4.9335	-42.5194
18	3.0008	0.3609	2.444	3.8681	-4.3552	8.1414	0.131	-0.0683	0.0496	0.0309	-0.3567	-0.4194	-0.0844	0.6235	0.2257	0.0823	0.0007	-0.0005	0.0666	-0.011	0.2313	-1.6978	10.0518	-42.0948
19	0.4225	-0.102	-0.5467	1.077	0.2398	1.0698	-0.0136	-0.0455	-0.0535	0.044	-0.0007	-0.1168	-0.0143	0.0005	0.0143	0.174	0.0094	-0.0162	0.1121	0.0142	0.2451	-7.4395	-8.145	-42.7308
20	10.7244	-4.3034	2.3578	1.7268	-0.9461	0.5184	-0.0672	-0.4951	1.1468	-0.7396	-0.0457	-1.6049	0.1943	0.057	0.1129	0.1389	-0.1651	0.2138	0.2326	-0.0191	0.6152	9.8588	-11.5409	-64.7177
21	3.7001	-4.7499	1.9021	6.823	-1.1708	5.1665	0.5106	0.3292	-0.227	-0.8424	-0.4114	-0.1437	1.1545	0.3856	-0.0991	0.3541	0.0194	-0.0431	0.0572	0.0462	0.0308	-5.9605	-23.124	-21.7397
22	8.38	1.2874	-1.8555	4.2784	-3.4057	2.7974	-0.0292	-0.2128	0.1897	-0.2702	0.2788	0.5621	0.2785	-0.4144	-0.2496	0.198	-0.0718	-0.0464	0.112	0.0351	0.0751	-15.7031	-18.4155	-14.7233
23	3.7782	3.5937	0.4217	4.1002	0.0316	0.5588	0.2697	-0.3816	0.0967	0.3877	-0.0584	0.3698	0.1647	-0.1514	-0.2113	0.1761	0.0318	0.0834	0.2202	0.0928	0.1197	0.8787	-9.7264	-3.7889
24	0.5686	0.7136	-1.102	4.9041	-2.4239	5.3089	-0.0778	-0.299	0.2213	0.7266	0.2266	0.3377	0.0872	0.3799	-0.1488	0.1779	0.132	0.0455	0.1917	-0.0003	-0.0152	15.7215	6.7456	3.3
25	1.908	-0.7316	1.6339	4.6114	1.724	2.6747	-0.4195	0.3541	-0.4145	1.8683	0.8519	0.4278	0.4669	0.2728	-0.4323	0.5635	0.0598	0.0732	0.1445	0.0403	-0.0563	14.765	-9.3081	7.9449
26	2.7349	-3.567	0.2208	6.4952	1.6205	1.9939	-0.3069	-0.8386	-0.2674	1.4909	0.2936	1.0371	0.5227	-0.5058	0.0133	0.6443	0.0043	0.3719	0.3201	0.1136	-0.0459	3.6565	-4.4936	14.3696
27	4.6923	1.9174	-3.1345	0.7949	-1.4695	5.2228	-0.1491	-0.6471	0.0875	0.7392	-0.117	2.0098	-0.0166	-0.2722	0.2661	0.2124	-0.0084	0.3027	0.11	-0.0909	0.3689	-4.016	2.9958	3.353
28	3.1183	1.8416	3.1739	6.3141	2.2625	4.7895	0.0964	-0.0335	0.1266	0.3673	-0.025	0.8315	-0.0876	-0.1128	-0.0714	-0.0015	0.0181	0.1651	0.1517	-0.0038	0.3553	-2.1528	6.8189	-2.5358
29	1.3603	4.2737	1.4789	18.4608	2.9989	2.147	0.1275	-0.0379	0.0938	-0.0799	-0.0887	0.251	0.3927	0.0474	-0.0388	0.1947	0.053	0.0066	0.1161	0.139	0.1725	2.5944	-14.8598	-10.2877
30	10.6064	-1.765	-1.9285	8.343	-5.106	4.0095	0.6355	-1.4693	-1.5875	0.2759	-0.0705	0.177	1.5479	0.395	-0.565	0.4001	-0.1526	-0.2144	0.473	0.1538	0.3359	-6.2876	-31.6022	-6.3765
31	10.2548	1.4436	7.4659	0.3668	2.5567	19.2977	-1.2111	0.7003	0.6953	-0.194	0.2783	0.1221	-1.409	1.5228	0.9327	0.2766	-0.1474	-0.1416	0.2439	0.1029	0.0027	31.1119	25.0839	13.7807
32	21.623	18.1814	5.9823	15.9587	7.0551	7.7656	-1.9351	0.3969	1.0008	0.1911	0.4504	0.1069	-2.0343	-1.8903	1.4847	0.3482	0.0279	-0.4033	0.4136	0.3338	0.3516	29.4593	29.7186	3.93
33	29.1993	14.6716	-6.8719	9.715	-10.6412	23.6712	0.5636	1.113	0.9478	0.9813	-0.9464	-0.1499	-2.0258	1.8836	0.3828	0.2739	-0.2401	-0.2222	0.3474	0.2238	0.3399	38.6462	26.4766	3.8139
34	22.5224	4.7928	-11.8335	2.9314	-1.5244	20.4875	0.0716	0.5743	-0.2255	-0.5537	0.0262	-0.3294	0.9004	1.6432	-0.0977	0.1343	0.0702	-0.1597	0.6621	-0.0735	-0.0571	41.1652	15.3205	4.2258
35	6.5493	1.2041	2.0386	1.672	-0.1718	0.8406	-0.0607	-0.2114	0.5149	0.2406	-0.0704	0.2261	0.2617	-0.1666	0.131	0.174	0.0257	0.0167	0.3078	0.0303	0.1424	10.4594	-2.1663	-9.5306
36	2.9066	1.9981	-1.5167	3.1134	-3.4539	4.1334	0.0108	-0.2297	-0.1292	0.584	-0.0338	-0.3802	0.0682	0.0725	0.023	0.1936	0.03	-0.0742	0.2599	0.0756	0.0604	27.3817	-10.2317	-1.9854
37	1.0823	1.7443	-2.291	3.724	-2.14	7.4894	0.1314	-0.4401	-0.2266	0.513	-0.2521	-1.0157	0.2849	0.8771	0.1207	0.1331	0.0773	-0.1281	0.1484	0.1136	0.29	34.0838	-9.9395	-7.8443
38	0.9415	-0.786	-0.5177	3.0853	-1.6373	2.0477	0.006	-0.1046	0.0429	-0.1068	-0.0257	-0.1121	-0.0292	-0.0149	0.0198	0.1142	0.0089	0.0151	0.1828	0.0313	0.1627	24.9614	3.4161	-16.9984
39	5.4216	5.2869	5.9688	5.7435	4.2862	10.5754	0.6522	-0.1725	-0.606	0.1862	-0.2124	-0.1676	0.5573	0.5859	-0.4399	0.2068	0.0841	-0.0549	0.4102	-0.1127	0.0804	28.9228	13.9773	11.0188
40	16.3128	-3.5789	16.6457	0.7883	-3.6223	17.2641	1.2642	-0.7315	-2.1177	-0.0655	0.5554	-1.5439	0.9795	1.1536	-1.8196	0.3914	-0.0695	-0.0579	0.3951	-0.0834	0.3766	42.2779	15.6348	16.6723

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	6 - 22
2	X-RAY DIFFRACTION	2	A	23 - 48
3	X-RAY DIFFRACTION	3	A	49 - 134
4	X-RAY DIFFRACTION	4	A	135 - 164
5	X-RAY DIFFRACTION	5	A	165 - 182
6	X-RAY DIFFRACTION	6	A	183 - 225
7	X-RAY DIFFRACTION	7	A	226 - 239
8	X-RAY DIFFRACTION	8	A	240 - 287
9	X-RAY DIFFRACTION	9	A	288 - 316
10	X-RAY DIFFRACTION	10	A	317 - 327
11	X-RAY DIFFRACTION	11	B	6 - 25
12	X-RAY DIFFRACTION	12	B	26 - 43
13	X-RAY DIFFRACTION	13	B	44 - 76
14	X-RAY DIFFRACTION	14	B	77 - 86
15	X-RAY DIFFRACTION	15	B	87 - 106
16	X-RAY DIFFRACTION	16	B	107 - 125
17	X-RAY DIFFRACTION	17	B	126 - 173
18	X-RAY DIFFRACTION	18	B	174 - 235
19	X-RAY DIFFRACTION	19	B	236 - 318
20	X-RAY DIFFRACTION	20	B	319 - 327
21	X-RAY DIFFRACTION	21	C	6 - 36
22	X-RAY DIFFRACTION	22	C	37 - 80
23	X-RAY DIFFRACTION	23	C	81 - 134
24	X-RAY DIFFRACTION	24	C	135 - 164
25	X-RAY DIFFRACTION	25	C	165 - 179
26	X-RAY DIFFRACTION	26	C	180 - 239
27	X-RAY DIFFRACTION	27	C	240 - 258
28	X-RAY DIFFRACTION	28	C	259 - 286
29	X-RAY DIFFRACTION	29	C	287 - 316
30	X-RAY DIFFRACTION	30	C	317 - 327
31	X-RAY DIFFRACTION	31	D	6 - 28
32	X-RAY DIFFRACTION	32	D	29 - 43
33	X-RAY DIFFRACTION	33	D	44 - 76
34	X-RAY DIFFRACTION	34	D	77 - 106
35	X-RAY DIFFRACTION	35	D	107 - 152
36	X-RAY DIFFRACTION	36	D	153 - 182
37	X-RAY DIFFRACTION	37	D	183 - 228
38	X-RAY DIFFRACTION	38	D	229 - 294
39	X-RAY DIFFRACTION	39	D	295 - 316
40	X-RAY DIFFRACTION	40	D	317 - 325

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