PDB-2g50: The location of the allosteric amino acid binding site of muscle ...

ID or keywords:

Entry

Database: PDB / ID: 2g50

Title

The location of the allosteric amino acid binding site of muscle pyruvate kinase.

Components

Pyruvate kinase isozymes M1/M2

Keywords

TRANSFERASE /

allostery /

pyruvate kinase /

glycolysis /

kinase / phosphoryl transfer

Function / homology

Function and homology information

pyruvate kinase /

pyruvate kinase activity / positive regulation of cytoplasmic translation / positive regulation of sprouting angiogenesis /

potassium ion binding /

rough endoplasmic reticulum /

non-specific protein-tyrosine kinase /

protein tyrosine kinase activity /

non-specific serine/threonine protein kinase /

phosphorylation ...
Similarity search - Function

Biological species

Oryctolagus cuniculus (rabbit)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Holyoak, T. / Williams, R. / Fenton, A.W.

Citation

Journal: Biochemistry / Year: 2006
Title: Differentiating a Ligand's Chemical Requirements for Allosteric Interactions from Those for Protein Binding. Phenylalanine Inhibition of Pyruvate Kinase.
Authors: Williams, R. / Holyoak, T. / McDonald, G. / Gui, C. / Fenton, A.W.

History

Deposition	Feb 22, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 9, 2006	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.3	Oct 18, 2017	Group: Refinement description / Category: software
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_site Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _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_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 2.1	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2g50.cif.gz	934.1 KB	Display	PDBx/mmCIF format
PDB format	pdb2g50.ent.gz	761 KB	Display	PDB format
PDBx/mmJSON format	2g50.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/g5/2g50 ftp://data.pdbj.org/pub/pdb/validation_reports/g5/2g50	HTTPS FTP

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Related structure data

Similar structure data	3srf-3 1a5u-2 3srf-2 2vgb-d 2vgf-d 3srd-d 3n25-2 1a49-2 1a5u-1 3gr4-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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (13) #102 - Jun 2008 Lactate Dehydrogenase similarity (1) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1)

Deposited unit

A: Pyruvate kinase isozymes M1/M2

B: Pyruvate kinase isozymes M1/M2

C: Pyruvate kinase isozymes M1/M2

D: Pyruvate kinase isozymes M1/M2

E: Pyruvate kinase isozymes M1/M2

F: Pyruvate kinase isozymes M1/M2

G: Pyruvate kinase isozymes M1/M2

H: Pyruvate kinase isozymes M1/M2

hetero molecules

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

1

A: Pyruvate kinase isozymes M1/M2

B: Pyruvate kinase isozymes M1/M2

C: Pyruvate kinase isozymes M1/M2

D: Pyruvate kinase isozymes M1/M2

hetero molecules

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

2

E: Pyruvate kinase isozymes M1/M2

F: Pyruvate kinase isozymes M1/M2

G: Pyruvate kinase isozymes M1/M2

H: Pyruvate kinase isozymes M1/M2

hetero molecules

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

Unit cell

Length a, b, c (Å)	82.626, 109.014, 144.463
Angle α, β, γ (deg.)	95.15, 93.45, 112.26
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Pyruvate kinase isozymes M1/M2 / Pyruvate kinase muscle isozyme Mass: 57970.789 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Details: muscle isozyme / Source: (natural) Oryctolagus cuniculus (rabbit) / References: UniProt: P11974, pyruvate kinase

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Non-polymers , 9 types, 4896 molecules

#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-ALA / ALANINE / Alanine Type: L-peptide linking / Mass: 89.093 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₇NO₂
#6: Chemical	ChemComp-PYR / PYRUVIC ACID / Pyruvic acid Mass: 88.062 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₄O₃
#7: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 29 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 28 / Source method: obtained synthetically / Formula: C₃H₈O₃
#9: Chemical	ChemComp-ETE / 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL Mass: 208.252 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₂₀O₅
#10: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 4794 / 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: 2.61 Å³/Da / Density % sol: 52.82 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 60 mM Succinate (pH 5.5), 5.8 mM sodium pyruvate, 2.4 mM MnCl2, 450 mM KCl, and a range of 18 to 20% PEG 8000, 150 mM Alanine, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 90 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X6A / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Aug 25, 2005 Details: Double crystal channel cut, Si(111), 1m long Rh coated toroidal mirror for vertical and horizontal focusing
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.65→100 Å / Num. all: 508417 / Num. obs: 508417 / % possible obs: 92.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.8 % / R_merge(I) obs: 0.074 / Χ²: 1.053 / Net I/σ(I): 14.8
Reflection shell	Resolution: 1.65→1.71 Å / % possible obs: 60.3 % / Redundancy: 3.3 % / R_merge(I) obs: 0.314 / Mean I/σ(I) obs: 4.3 / Num. unique obs: 33142 / Χ²: 0.941 / % possible all: 55.2

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC		refinement
PDB_EXTRACT	1.701	data extraction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: IF3W

Resolution: 1.65→76.47 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.96 / SU B: 2.528 / SU ML: 0.046 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.087 / ESU R Free: 0.084 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.174	25590	5 %	RANDOM
R_work	0.148	-	-	-
all	0.149	508412	-	-
obs	0.149	508412	92.13 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 15.493 Å²

	B_aniso -1	B_aniso -2
1-	0 Å²	0 Å²
2-	-	0 Å²
3-	-	-

Refine analyze

Luzzati coordinate error obs: 0.195 Å

Refinement step

Cycle: LAST / Resolution: 1.65→76.47 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31708	0	422	4794	36924

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	34026
X-RAY DIFFRACTION	r_angle_refined_deg	1.151	1.974	45991
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5	5	4502
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.18	23.876	1463
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.631	15	6346
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.837	15	275
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	5225
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	25314
X-RAY DIFFRACTION	r_nbd_refined	0.195	0.2	17549
X-RAY DIFFRACTION	r_nbtor_refined	0.302	0.2	23654
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.126	0.2	4045
X-RAY DIFFRACTION	r_metal_ion_refined	0.085	0.2	31
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.193	0.2	97
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.113	0.2	96
X-RAY DIFFRACTION	r_mcbond_it	0.491	1.5	21207
X-RAY DIFFRACTION	r_mcangle_it	0.918	2	34378
X-RAY DIFFRACTION	r_scbond_it	1.799	3	12897
X-RAY DIFFRACTION	r_scangle_it	3.005	4.5	11446

LS refinement shell

Resolution: 1.654→1.697 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.237	1112	-
R_work	0.188	21346	-
obs	-	22458	55.2 %

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	2.1832	2.4057	-1.4793	6.4094	-1.1326	3.5542	-0.0344	-0.0286	-0.0422	-0.1901	0.0028	-0.1975	0.0909	0.2363	0.0317	-0.0275	0.0305	0.0119	0.0327	-0.0018	-0.0162	4.6873	13.7805	4.88
2	0.6404	-0.3775	0.27	0.3595	-0.2944	0.6349	0.0356	0.0318	0.14	-0.013	-0.0175	-0.0269	-0.1594	-0.0063	-0.0181	0.0603	0.0291	0.0195	-0.0098	0.0033	0.0554	-14.3927	38.3737	-9.7413
3	1.4042	-0.4295	-0.48	1.3787	0.1377	2.36	-0.0192	-0.0044	-0.0977	0.1057	0.0864	0.2846	0.0245	-0.2465	-0.0673	0.0361	0.0278	0.038	0.0866	0.0537	0.1637	-45.3524	28.7874	3.7952
4	0.5988	-0.1208	0.0792	0.5349	-0.1717	0.6714	0.0381	0.0323	0.0322	-0.0792	-0.0048	0.0842	-0.0257	-0.0652	-0.0333	-0.0001	0.0309	0.0027	-0.0042	-0.0047	0.0092	-20.7549	24.4185	-6.0868
5	0.7353	-0.2979	-0.083	0.7222	0.0711	0.623	0.0301	0.1145	0.0634	-0.1081	-0.0142	-0.0483	-0.0601	0.0334	-0.0159	0.0318	0.0158	0.0111	0.0269	0.0036	-0.0007	0.7051	22.1367	-18.9622
6	0.7263	0.0496	-0.311	0.5271	-0.123	0.8374	-0.0272	0.0266	-0.0369	-0.0921	0.0266	-0.0947	0.0671	0.1376	0.0006	0.0335	0.0319	0.0231	0.0431	-0.0319	0.016	22.4242	-15.0848	-23.0929
7	22.7205	-7.618	-0.6669	21.0592	-1.8793	5.8338	-0.4423	0.6704	-1.1119	-0.5083	0.6636	-0.3024	2.284	0.3737	-0.2213	0.1536	0.0072	-0.0043	0.151	0.0003	0.1548	46.685	-36.1505	-2.4795
8	18.8392	-5.5932	2.6095	9.7137	-6.1188	3.9077	0.0463	-0.718	-1.0135	0.5502	-0.1938	-0.2749	0.0528	0.4254	0.1475	0.1023	0.0342	0.0144	0.0964	-0.0047	0.0899	43.3574	-27.9486	1.4611
9	7.0714	-0.8886	0.5896	12.8537	-1.8209	3.0692	-0.0169	-0.4699	-0.6809	0.7431	-0.109	0.091	0.266	0.0418	0.1259	0.0819	0.0235	0.011	0.1267	0.0544	0.0948	41.3383	-29.1775	2.3816
10	0.5042	-0.1914	-0.0483	0.7132	-0.0432	0.5361	0.0094	-0.0027	0.0536	-0.0864	-0.0027	-0.1214	-0.051	0.1235	-0.0068	-0.0071	0.0059	0.0288	0.0523	-0.0215	0.011	21.3444	-4.6197	-17.8618
11	0.4286	0.0403	-0.1976	0.3336	-0.1548	0.6293	0.0498	-0.0698	0.0825	0.0262	-0.0202	0.0485	-0.0305	-0.0397	-0.0296	-0.04	0.0167	0.028	0.0212	-0.0241	0.0342	-19.4185	16.4765	25.1845
12	3.621	-6.0253	1.7128	21.3753	2.3848	5.4986	-0.1054	-0.4067	0.4986	0.0221	0.2563	0.2173	-0.4425	-0.5257	-0.1508	0.1554	-0.0015	0.0004	0.1436	-0.0021	0.1596	-7.4153	52.3104	26.7227
13	2.8898	-2.3637	2.1334	12.2429	-0.7534	5.6356	-0.1225	0.115	0.5414	-0.5836	-0.0875	-0.4144	-0.9363	0.1978	0.21	0.2564	-0.0268	0.0228	0.1253	-0.0288	0.2258	-2.0884	47.0662	22.7547
14	0.7122	0.0939	0.0482	0.2258	0.0165	0.8175	0.0178	-0.1199	0.0947	0.0325	-0.0277	-0.0103	-0.0779	0.101	0.0098	-0.0182	-0.0059	0.0046	0.0243	-0.0302	0.0098	-4.5969	22.6504	25.9362
15	0.5036	-0.1214	-0.1387	0.6604	0.026	0.4534	-0.0176	-0.0789	-0.0609	0.0527	-0.0071	0.0537	0.0556	0.0271	0.0247	-0.0325	0.0165	0.0166	0.0245	-0.0048	-0.0029	-14.5932	0.1091	24.5097
16	0.3201	0.1674	-0.1102	1.3405	0.0619	0.4429	-0.0243	-0.0678	-0.0654	0.1311	0.0205	-0.0153	0.0902	0.1015	0.0038	0.0149	0.0776	0.0089	0.0513	0.0107	0.0152	9.5755	-32.4089	6.574
17	1.421	-0.3459	-0.7507	1.826	0.344	1.8018	0.0406	0.124	-0.0287	-0.4032	-0.0587	-0.0094	0.1003	-0.0268	0.0181	0.2126	0.0524	-0.0047	0.0443	0.001	0.0579	6.1158	-45.2783	-28.9791
18	0.4837	0.0319	-0.002	0.9068	-0.0445	0.5671	-0.0424	0.0011	-0.0729	-0.0354	0.0428	0.1251	0.0967	-0.0033	-0.0005	0.0102	0.0439	0.0164	0.0074	-0.0004	0.0305	0.7984	-33.3061	-6.2847
19	2.2065	0.0186	-0.7623	0.4057	-0.0194	0.621	0.0404	0.1031	0.0634	-0.0261	-0.0023	0.0705	-0.01	-0.0379	-0.0381	0.0041	0.04	0.0183	0.016	-0.006	0.0243	-5.4527	-12.3407	7.0756
20	0.5427	-0.2355	-0.1997	1.0813	0.4014	0.7819	-0.1014	-0.1392	-0.0804	0.2247	0.052	0.1111	0.215	0.0633	0.0494	0.0598	0.0642	0.0443	0.0442	0.0264	0.0154	-2.7584	-25.8242	20.2073
21	0.2971	-0.1812	0.1012	1.4711	-0.0296	0.4601	-0.0128	0.068	0.0513	-0.1313	0.0157	-0.1425	-0.0742	0.0987	-0.0029	0.0093	-0.0692	0.004	0.0393	0.0031	0.0411	-31.7715	48.671	58.9016
22	0.9698	0.5505	0.7412	2.1115	0.7676	1.6398	0.0133	-0.0725	-0.0484	0.3095	0.0272	-0.0862	-0.0441	-0.0803	-0.0405	0.1492	-0.0109	-0.0062	0.0239	0.002	0.0372	-35.8224	62.3391	94.2256
23	0.4036	-0.0863	0.0087	0.8884	0.0253	0.5621	-0.0342	0.0026	0.0523	0.0606	0.04	0.0221	-0.0835	-0.0018	-0.0058	0.0078	-0.044	-0.0195	-0.0007	-0.0011	0.0181	-40.5314	49.1143	71.108
24	2.3578	-0.5617	0.3874	1.1996	-0.1201	1.4756	-0.0188	-0.1306	-0.0728	0.1273	0.0359	0.022	0.0021	-0.0682	-0.0171	-0.002	-0.0437	-0.0115	-0.0007	-0.0098	0.0153	-49.7409	29.4322	57.5893
25	0.5821	0.2419	0.2059	1.1164	0.4938	0.9031	-0.0761	0.1338	0.0559	-0.2141	0.0341	0.0241	-0.2262	0.0674	0.0419	0.0466	-0.0508	-0.0123	0.0316	0.0193	0.0086	-43.4549	42.3234	45.1349
26	0.3967	-0.0546	0.2189	0.4681	-0.1501	0.6342	0.0431	0.0599	-0.0726	-0.0131	-0.0305	0.0299	0.035	-0.0544	-0.0126	-0.042	-0.0253	-0.0048	0.0137	-0.017	0.01	-60.968	0.3781	40.474
27	4.0901	4.9072	-1.3711	19.7863	-0.0842	8.5368	-0.0951	0.3449	-0.5411	0.0115	0.2862	0.3439	0.4566	-0.7756	-0.1911	0.1572	0.0009	-0.0003	0.1434	-0.0019	0.1608	-49.276	-35.5102	38.8042
28	2.6033	1.2332	-1.9182	9.789	-0.2009	5.0568	-0.1311	-0.1058	-0.4785	0.5443	-0.063	-0.5517	1.0227	0.2544	0.1941	0.2915	0.0279	-0.0235	0.1122	-0.029	0.2475	-43.1092	-30.6243	42.8713
29	0.6166	-0.0941	-0.0647	0.3764	0.0244	0.7601	0.0226	0.0864	-0.0846	-0.0221	-0.0175	-0.0427	0.0853	0.0646	-0.0051	-0.0249	-0.0084	0.0017	0.001	-0.0205	0.0048	-49.1108	-5.2084	41.4847
30	0.5636	0.1434	0.1451	0.8153	0.13	0.5751	-0.0094	0.0842	0.0774	-0.0802	-0.0124	0.002	-0.055	0.0407	0.0218	-0.023	-0.024	0.0035	0.0171	0.0016	-0.0108	-54.0718	20.7054	39.6068
31	0.8775	-0.0386	0.4222	0.7353	-0.2062	0.7609	-0.0457	-0.0247	0.0331	0.1844	0.004	-0.2044	-0.0785	0.1177	0.0417	0.0822	-0.0327	-0.0815	0.034	-0.0175	0.0687	-20.5321	31.3973	89.3146
32	20.5425	12.0811	-0.6692	16.6946	-0.4215	11.2265	-0.1894	-0.1735	0.9264	1.2323	0.1201	0.1559	-1.1197	0.0896	0.0693	0.1533	-0.0067	0.0036	0.1503	0.0011	0.1558	4.882	52.6551	69.1496
33	20.045	5.4329	-2.3481	10.966	-6.3407	3.7025	0.21	0.6439	0.6812	-0.6889	-0.2755	-0.3156	0.2191	0.3427	0.0655	0.098	-0.004	0.0032	0.0921	-0.0007	0.0933	1.7806	44.2546	64.8613
34	10.5574	2.6419	-0.1889	12.2931	-1.8795	2.5575	0.064	0.6354	0.5327	-0.9474	-0.1083	0.116	-0.1269	0.0873	0.0443	0.0941	-0.0081	0.005	0.0924	0.0367	0.1023	-0.067	45.9108	63.4627
35	0.3519	-0.0149	0.1121	0.7652	-0.2177	0.5929	-0.0065	0.0014	-0.016	0.1199	-0.0132	-0.2073	0.0378	0.1323	0.0197	0.0248	-0.0083	-0.0655	0.0507	-0.0162	0.0699	-20.8862	21.4755	84.2657
36	52.9841	-7.9939	-21.2367	34.4164	-11.8402	47.9537	-0.3018	0.9946	0.3811	-1.638	-0.1816	-1.4689	0.9805	0.9833	0.4834	0.0694	-0.0002	-0.0014	0.0701	-0.0008	0.0694	-28.8767	-5.7949	61.3226
37	0.7062	0.4789	-0.2541	0.7233	-0.3562	0.6391	0.0414	-0.0347	-0.1304	0.0976	-0.0407	-0.0662	0.1191	0.0324	-0.0007	0.0786	-0.0212	-0.034	-0.0132	0.006	0.0368	-52.0402	-16.7316	72.2381
38	1.6816	0.6031	0.7372	1.5569	0.1944	2.0847	-0.0425	0.071	0.1507	-0.1164	0.1055	0.3771	-0.0087	-0.2213	-0.063	0.0534	-0.0466	-0.0301	0.0797	0.0685	0.1637	-86.7476	-12.9411	59.9036
39	0.5768	0.1454	-0.1257	0.6948	-0.1739	0.6135	0.0522	-0.045	-0.0417	0.1656	-0.0127	0.0789	0.0185	-0.0687	-0.0395	0.0456	-0.0404	0.004	-0.0037	0.0022	0.0035	-63.6556	-7.9983	71.7807
40	0.7286	0.2799	0.2124	0.8055	0.236	0.7711	0.0702	-0.1286	-0.0964	0.1954	-0.004	-0.1014	0.1093	0.0204	-0.0662	0.0985	-0.0247	-0.05	0.0273	0.0201	0.0148	-41.3517	-5.5005	84.9474

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	12 - 31
2	X-RAY DIFFRACTION	2	A	32 - 114
3	X-RAY DIFFRACTION	3	A	115 - 223
4	X-RAY DIFFRACTION	4	A	224 - 389
5	X-RAY DIFFRACTION	5	A	390 - 530
6	X-RAY DIFFRACTION	6	B	11 - 122
7	X-RAY DIFFRACTION	7	B	129 - 151
8	X-RAY DIFFRACTION	8	B	152 - 179
9	X-RAY DIFFRACTION	9	B	180 - 218
10	X-RAY DIFFRACTION	10	B	219 - 530
11	X-RAY DIFFRACTION	11	C	12 - 123
12	X-RAY DIFFRACTION	12	C	129 - 151
13	X-RAY DIFFRACTION	13	C	152 - 206
14	X-RAY DIFFRACTION	14	C	207 - 350
15	X-RAY DIFFRACTION	15	C	351 - 530
16	X-RAY DIFFRACTION	16	D	10 - 112
17	X-RAY DIFFRACTION	17	D	113 - 211
18	X-RAY DIFFRACTION	18	D	212 - 385
19	X-RAY DIFFRACTION	19	D	386 - 417
20	X-RAY DIFFRACTION	20	D	418 - 530
21	X-RAY DIFFRACTION	21	E	10 - 112
22	X-RAY DIFFRACTION	22	E	113 - 212
23	X-RAY DIFFRACTION	23	E	213 - 391
24	X-RAY DIFFRACTION	24	E	392 - 417
25	X-RAY DIFFRACTION	25	E	418 - 530
26	X-RAY DIFFRACTION	26	F	11 - 124
27	X-RAY DIFFRACTION	27	F	128 - 151
28	X-RAY DIFFRACTION	28	F	152 - 206
29	X-RAY DIFFRACTION	29	F	207 - 389
30	X-RAY DIFFRACTION	30	F	390 - 530
31	X-RAY DIFFRACTION	31	G	11 - 122
32	X-RAY DIFFRACTION	32	G	130 - 151
33	X-RAY DIFFRACTION	33	G	152 - 179
34	X-RAY DIFFRACTION	34	G	180 - 217
35	X-RAY DIFFRACTION	35	G	218 - 530
36	X-RAY DIFFRACTION	36	H	11 - 14
37	X-RAY DIFFRACTION	37	H	15 - 112
38	X-RAY DIFFRACTION	38	H	113 - 210
39	X-RAY DIFFRACTION	39	H	211 - 389
40	X-RAY DIFFRACTION	40	H	390 - 530

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