PDB-4zvz: Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicycl...

ID or keywords:

Entry

Database: PDB / ID: 4zvz

Title

Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Components

Serine/threonine-protein phosphatase 5

Keywords

Hydrolase/Hydrolase Inhibitor /

Protein phosphatase 5 / Hydrolase-Hydrolase Inhibitor complex

Function / homology

Function and homology information

response to arachidonic acid / peptidyl-serine dephosphorylation / peptidyl-threonine dephosphorylation / response to morphine / protein folding chaperone complex / myosin phosphatase activity /

protein serine/threonine phosphatase activity / protein-serine/threonine phosphatase /

phosphatase activity /

phosphoprotein phosphatase activity ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2 Å

Authors

Chattopadhyay, D. / Swingle, M.R. / Salter, E.A. / Wierzbicki, A. / Honkanen, R.E.

Citation

Journal: Biochem. Pharmacol. / Year: 2016
Title: Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C.
Authors: Chattopadhyay, D. / Swingle, M.R. / Salter, E.A. / Wood, E. / D'Arcy, B. / Zivanov, C. / Abney, K. / Musiyenko, A. / Rusin, S.F. / Kettenbach, A. / Yet, L. / Schroeder, C.E. / Golden, J.E. / ...

History

Deposition	May 18, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 27, 2016	Provider: repository / Type: Initial release
Revision 1.1	Feb 8, 2017	Group: Database references
Revision 1.2	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 / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4zvz.cif.gz	516.1 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	4zx2C 1s95S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3h69-2 3h61-1 3h64-1 3h66-2 3h69-1 3h63-1 3h60-1 3h68-2 5ui1-2 4b4o-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

Related structure data

4zx2C

1s95S

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#141 - Sep 2011 O-GlcNAc Transferase similarity (6) #225 - Sep 2018 Phytase similarity (3) #230 - Feb 2019 Initiation Factor eIF4E similarity (4) #45 - Sep 2003 Estrogen Receptor similarity (1) #166 - Oct 2013 Proteasome similarity (3)

Deposited unit

A: Serine/threonine-protein phosphatase 5

B: Serine/threonine-protein phosphatase 5

C: Serine/threonine-protein phosphatase 5

D: Serine/threonine-protein phosphatase 5

hetero molecules

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

1

A: Serine/threonine-protein phosphatase 5

hetero molecules

defined by author&software
38.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Serine/threonine-protein phosphatase 5

hetero molecules

defined by author&software
38.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Serine/threonine-protein phosphatase 5

hetero molecules

defined by author&software
38.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Serine/threonine-protein phosphatase 5

hetero molecules

defined by author&software
38.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	40.858, 80.520, 91.165
Angle α, β, γ (deg.)	88.15, 87.33, 86.71
Int Tables number	1
Space group name H-M	P1

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	TYR	TYR	PRO	PRO	A	A	176 - 486	10 - 320
2	1	TYR	TYR	PRO	PRO	B	B	176 - 486	10 - 320
1	2	PRO	PRO	PRO	PRO	A	A	179 - 486	13 - 320
2	2	PRO	PRO	PRO	PRO	C	C	179 - 486	13 - 320
1	3	GLY	GLY	PRO	PRO	A	A	178 - 486	12 - 320
2	3	GLY	GLY	PRO	PRO	D	D	178 - 486	12 - 320
1	4	PRO	PRO	TYR	TYR	B	B	179 - 489	13 - 323
2	4	PRO	PRO	TYR	TYR	C	C	179 - 489	13 - 323
1	5	GLY	GLY	ALA	ALA	B	B	178 - 488	12 - 322
2	5	GLY	GLY	ALA	ALA	D	D	178 - 488	12 - 322
1	6	PRO	PRO	TYR	TYR	C	C	179 - 489	13 - 323
2	6	PRO	PRO	TYR	TYR	D	D	179 - 489	13 - 323

NCS ensembles :

ID
1
2
3
4
5
6

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Serine/threonine-protein phosphatase 5 / PP5 / Protein phosphatase T / PPT Mass: 37887.020 Da / Num. of mol.: 4 / Fragment: UNP residues 169-499 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PPP5C, PPP5 / Plasmid: pMal2cE / Production host: Escherichia coli (E. coli) References: UniProt: P53041, protein-serine/threonine phosphatase

#1: Protein

Serine/threonine-protein phosphatase 5 / PP5 / Protein phosphatase T / PPT

Mass: 37887.020 Da / Num. of mol.: 4 / Fragment: UNP residues 169-499
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: PPP5C, PPP5 / Plasmid: pMal2cE / Production host:

Escherichia coli (E. coli)
References: UniProt: P53041, protein-serine/threonine phosphatase

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Non-polymers , 5 types, 298 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-4TF / (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid Mass: 258.268 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₂H₁₈O₆
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 283 / 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: 1.97 Å³/Da / Density % sol: 37.65 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 25% MPD, 6% PEG, 10 mM Tris, pH 8.0

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 24-ID-E / Wavelength: 0.97918 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 9, 2014

Radiation

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

Radiation wavelength

Wavelength: 0.97918 Å / Relative weight: 1

Reflection

Resolution: 2→91.03 Å / Num. obs: 76635 / % possible obs: 97.9 % / Redundancy: 2.4 % / CC_1/2: 0.986 / R_merge(I) obs: 0.086 / R_pim(I) all: 0.074 / Net I/σ(I): 11.7 / Num. measured all: 183306

Reflection shell

Diffraction-ID: 1 / Redundancy: 2.4 % / Rejects: 0

Resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	CC_1/2	R_pim(I) all	% possible all
2-2.11	0.505	2.1	26687	11083	0.64	0.421	96.8
6.32-91.03	0.04	37.5	5783	2433	0.991	0.037	98.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0117	refinement
Aimless	0.1.27	data scaling
PHENIX		phasing
PDB_EXTRACT	3.15	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1s95

1s95

Resolution: 2→91.03 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.93 / SU B: 9.914 / SU ML: 0.142 / Cross valid method: THROUGHOUT / ESU R: 0.243 / ESU R Free: 0.182 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23517	3848	5 %	RANDOM
R_work	0.20438	-	-	-
obs	0.20593	72774	97.86 %	-

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: 33.285 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.38 Å²	-0.74 Å²	0.54 Å²
2-	-	1.56 Å²	0.01 Å²
3-	-	-	-1.15 Å²

Refinement step

Cycle: LAST / Resolution: 2→91.03 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10032	0	95	283	10410

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.02	10395
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.094	1.963	14059
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.602	5	1248
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.07	24.715	509
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.614	15	1790
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.354	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	1504
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	7940
X-RAY DIFFRACTION	r_gen_planes_other
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_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	429	0.05
1	2	B	429	0.05
2	1	A	431	0.04
2	2	C	431	0.04
3	1	A	438	0.02
3	2	D	438	0.02
4	1	B	420	0.04
4	2	C	420	0.04
5	1	B	429	0.04
5	2	D	429	0.04
6	1	C	434	0.02
6	2	D	434	0.02

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.315	276	-
R_work	0.284	5362	-
obs	-	-	96.67 %

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	18.6119	-2.474	7.1543	0.4098	-1.4064	5.5395	0.1971	-0.0148	-0.1001	-0.2355	-0.1053	0.0701	1.3455	0.3532	-0.0917	0.716	0.0073	-0.0269	0.2913	-0.1715	0.4203	21.3284	-10.9368	15.2607
2	3.4634	0.2022	0.2485	3.8348	-0.9985	5.7484	-0.0477	0.3358	-0.3375	-0.1876	-0.0005	0.0391	0.584	-0.2057	0.0481	0.1514	-0.0569	0.0387	0.1944	-0.0893	0.1474	26.9737	-4.1631	16.4842
3	1.6829	0.2499	0.742	0.9863	0.1751	5.2747	0.0542	0.0091	-0.3832	0.0867	0.0382	0.0693	0.5751	-0.5448	-0.0925	0.1161	-0.0628	0.0201	0.1979	0.006	0.1858	21.1628	-2.421	34.4711
4	14.1216	-19.7315	-0.2987	29.885	-4.5843	11.6915	0.2393	-0.1305	-0.7393	-0.7351	-0.7073	0.6481	1.7916	2.0844	0.468	0.8101	0.2508	-0.2519	0.4356	0.1428	0.4603	42.4111	-7.1761	42.0575
5	3.6471	-0.9478	-0.3925	2.889	-0.863	5.229	-0.1118	0.052	-0.249	0.0026	0.061	0.0193	0.24	0.1811	0.0508	0.0188	-0.0056	0.0246	0.0534	-0.0271	0.0982	37.4418	2.3812	25.8128
6	2.8544	0.1623	-0.5428	0.8958	0.8272	5.275	-0.0688	0.1456	-0.2303	0.0612	-0.0273	0.0437	0.0745	-0.1617	0.096	0.0073	-0.0033	0.0148	0.0419	-0.0144	0.0632	28.8829	3.5954	29.4615
7	3.8594	1.1046	0.9434	1.0507	-1.4317	4.2795	-0.0844	0.0145	0.3651	0.1281	0.1238	0.1621	-0.3985	-0.5258	-0.0394	0.076	0.1053	0.0065	0.4428	-0.0107	0.1449	17.3531	11.4645	23.5776
8	2.2615	1.0625	-0.8498	0.6959	0.5923	6.1537	0.0836	-0.1842	0.0442	0.0848	-0.0795	0.0679	-0.1472	0.1066	-0.0041	0.1415	0.0215	0.0654	0.0565	0.0114	0.117	28.9757	8.3068	43.1909
9	9.9738	3.4079	1.7001	1.2243	1.384	11.2282	-0.0647	-0.3085	-0.1066	-0.0279	-0.128	-0.0141	-0.2406	-0.2117	0.1927	0.1213	0.0264	0.0301	0.0898	0.0181	0.0669	24.8004	9.4036	52.5162
10	0.2914	-0.0554	-0.6859	2.5285	1.1868	3.9004	0.2599	-0.0923	0.1816	0.1077	-0.1966	0.1696	-0.8418	-0.3308	-0.0634	0.2963	-0.0244	0.0981	0.2101	-0.0919	0.2269	25.8962	18.3187	43.2654
11	2.577	-0.7553	1.297	3.538	-0.0844	6.3498	0.1031	-0.1155	0.5829	-0.0699	-0.0657	0.0598	-0.9404	0.2021	-0.0374	0.2991	-0.0823	0.0486	0.193	-0.0528	0.2028	33.1645	22.3073	46.2434
12	2.1689	-0.5777	-1.5598	1.5733	-0.3359	5.381	0.1431	-0.336	0.1682	0.1427	-0.0612	-0.1798	-0.5721	0.8047	-0.0819	0.1211	-0.088	-0.0259	0.2104	-0.0381	0.1427	39.6869	13.4793	42.8778
13	3.5495	0.7719	0.4911	2.6677	1.5038	0.853	-0.0134	-0.3841	0.0731	0.0232	0.0722	-0.097	-0.0148	0.0598	-0.0587	0.1845	-0.1309	0.0177	0.1855	0.0216	0.1225	41.0149	14.2454	36.8928
14	3.3074	-0.1305	0.8675	2.9716	-1.1879	7.4343	0.0341	-0.1648	0.0463	0.2127	0.016	-0.1263	-0.2973	0.5971	-0.0501	0.0324	-0.0208	0.0305	0.1801	-0.032	0.1487	43.7038	8.7346	30.5139
15	29.7962	-31.6676	-15.8377	37.2731	18.6184	9.3073	-0.1564	0.7937	0.2807	0.4249	-0.6766	1.5648	0.1543	-0.3906	0.833	0.5495	0.0297	0.0453	0.4821	0.0133	0.9737	30.996	15.6507	12.849
16	6.3759	0.0869	2.7872	1.2429	0.1929	1.2633	0.1251	0.1105	0.1785	-0.1349	-0.266	0.2078	-0.0688	-0.0384	0.1409	0.5366	0.0271	-0.0197	0.3494	0.0563	0.3151	16.292	23.416	58.8406
17	2.3816	0.3346	-0.8244	1.3807	-0.2841	3.8505	0.0095	0.0531	0.395	-0.1007	-0.0236	0.1196	-0.4523	0.0736	0.014	0.2236	0.0133	-0.0254	0.1032	0.0364	0.1586	15.425	17.6934	63.5021
18	0.0292	-0.1587	0.2232	2.7706	-0.3967	4.4465	0.021	-0.0387	0.015	0.1651	-0.1476	0.1626	-0.4311	0.0687	0.1266	0.3202	-0.0987	0.0211	0.2889	-0.0648	0.1998	10.6477	14.6593	85.6725
19	3.6995	0.7658	-1.9651	2.3861	0.5349	6.4381	-0.0947	-0.0236	0.0165	0.0423	0.0445	0.2387	0.0388	-0.5585	0.0502	0.0851	0.0088	-0.0231	0.1058	0.0116	0.1019	5.8127	4.5965	70.8142
20	5.3423	-0.2533	-0.3148	1.0507	-0.7508	3.7301	0.0655	-0.0708	0.2573	-0.0789	-0.0881	0.1811	-0.1761	-0.4021	0.0226	0.1159	-0.0046	-0.0055	0.1427	-0.0067	0.1229	5.7501	7.6718	72.9013
21	1.5137	0.4885	-0.4239	2.0787	-1.0574	3.9482	0.015	-0.1766	0.1476	0.1839	-0.1163	0.0294	-0.3417	-0.0626	0.1013	0.0894	-0.0055	-0.0146	0.0993	0.0063	0.097	12.8691	10.3517	73.5747
22	0.5157	-0.5622	-1.523	1.4957	0.8907	6.9172	-0.1455	-0.1893	-0.0947	0.1783	-0.1548	-0.3167	0.2271	0.7508	0.3003	0.0493	0.0421	0.039	0.3364	0.1639	0.3103	26.1379	3.5984	68.6744
23	1.7073	2.266	-1.3907	3.0563	-1.5914	3.8913	0.2315	-0.2633	-0.0331	0.3139	-0.2865	-0.1015	-0.3139	0.5183	0.055	0.1212	-0.0366	-0.0352	0.2848	-0.0039	0.1762	19.4384	8.7507	80.5398
24	2.4251	0.8729	-0.9792	1.4748	-0.228	4.8408	0.0865	-0.3203	0.0951	0.4358	-0.1488	-0.1171	0.1543	-0.0719	0.0623	0.2552	-0.0568	0.0127	0.2147	0.0138	0.1217	11.1304	-2.4653	91.7028
25	2.8028	0.7104	-0.098	1.5172	-0.8062	1.8161	0.0984	-0.3322	-0.1107	0.4513	-0.2465	-0.2727	0.0803	0.3097	0.1481	0.2662	-0.044	-0.0226	0.2961	0.0602	0.1651	18.2634	-1.7579	89.8478
26	5.3815	0.5551	-2.8278	3.9033	-1.0171	1.691	-0.1249	-0.1008	-0.5725	0.2567	-0.2211	-0.3455	0.1842	0.1429	0.346	0.4637	0.0175	-0.0263	0.3062	0.0534	0.2005	13.2139	-12.1719	90.4253
27	1.2708	-0.6594	-0.2704	1.6233	-0.9738	6.6242	0.0878	-0.1841	-0.1341	0.1913	-0.0893	0.1594	0.2477	-0.3699	0.0015	0.1754	-0.0829	0.0291	0.1808	0.0141	0.1734	4.5	-5.0566	85.9446
28	0.5975	1.2031	-1.4474	4.7479	-6.5769	9.3756	0.1931	-0.2448	0.0056	0.1345	0.0516	0.2168	0.0558	-0.2238	-0.2447	0.2611	-0.0747	0.0547	0.2582	0.0251	0.1697	3.2851	-6.7288	81.6992
29	2.6774	0.0955	-1.0666	3.7785	1.1361	6.2526	-0.1374	-0.3196	-0.3957	-0.0935	-0.0615	0.2863	0.3639	-0.2085	0.1989	0.1249	-0.0919	-0.0359	0.2201	0.0289	0.1526	2.6688	-2.7855	72.2197
30	2.8073	0.2994	-1.7843	2.584	-0.2324	2.7431	-0.1822	-0.204	-0.0081	-0.0866	0.0181	0.1076	0.3645	-0.1668	0.1641	0.1797	-0.0309	-0.0299	0.2222	-0.0125	0.1585	5.656	-1.2901	67.996
31	10.9524	-0.7113	4.1424	23.9084	-9.6337	15.633	0.4073	-0.2368	0.4989	0.5672	-0.597	-0.4847	-0.0825	0.4383	0.1898	0.2833	-0.0226	0.1066	0.1583	-0.1386	0.3576	2.474	63.8279	27.1405
32	3.7068	0.4979	-1.0584	1.5186	-0.2012	3.3514	0.1866	-0.4905	0.3764	0.2662	-0.1219	-0.0449	-0.2953	-0.0729	-0.0646	0.2158	-0.0378	0.0086	0.1696	-0.0966	0.236	1.6013	55.4438	28.8861
33	1.7301	-0.0717	-1.4646	2.7046	0.8757	3.3239	0.1493	0.3265	0.5482	-0.3521	0.0282	0.1319	-0.3595	0.1796	-0.1775	0.2468	0.0272	-0.0178	0.2303	0.087	0.3118	1.3572	52.9436	7.3171
34	3.8001	1.0232	-1.8332	2.0083	-0.7801	4.926	0.2014	-0.0266	-0.0796	0.0899	-0.0964	-0.2649	0.0706	0.3593	-0.1051	0.1457	0.032	-0.0677	0.0917	-0.0079	0.1897	10.1014	42.0556	18.6253
35	4.3348	0.3108	-0.6482	1.7651	0.2653	3.3504	0.2139	0.1723	0.1441	0.3561	-0.0321	-0.3654	-0.073	0.3113	-0.1818	0.1371	0.0242	-0.0358	0.0736	-0.0014	0.1896	9.8133	45.0731	17.9956
36	4.3874	1.3262	0.6976	3.0927	0.9166	3.2308	0.2018	-0.1874	0.1032	0.1097	-0.2293	0.172	0.099	-0.173	0.0275	0.0639	0.0251	0.0048	0.0527	-0.0295	0.1248	-1.9505	44.9447	18.7427
37	5.0785	-1.2842	2.04	7.343	-3.3942	2.6868	0.137	-0.3393	0.1146	-0.0181	-0.029	0.741	-0.0198	-0.5135	-0.108	0.1434	0.0012	0.0631	0.2995	-0.1155	0.2567	-12.4683	48.4509	26.4316
38	2.6745	0.9105	-0.3181	1.8813	0.0676	2.5794	0.0845	0.4125	0.1584	-0.2617	-0.0434	0.0341	-0.1303	0.0947	-0.0412	0.1012	0.0406	-0.0333	0.1431	-0.0124	0.1223	-0.5254	44.0687	7.5798
39	3.6047	-4.8555	-0.5994	11.3271	-0.6397	3.3562	-0.0091	0.6121	0.2387	-0.6909	0.0738	0.6581	-0.0548	-0.1482	-0.0647	0.3992	-0.0328	-0.1864	0.4927	0.1088	0.3556	-3.9255	39.84	-4.6141
40	3.5598	0.251	1.7801	0.7676	1.0744	2.1442	0.2538	0.5027	-0.2817	-0.2173	-0.3808	0.2858	-0.1026	-0.2947	0.127	0.2614	0.1047	-0.1549	0.3257	-0.1087	0.3447	-9.4792	38.4244	5.5336
41	2.876	0.2269	-0.7829	2.9853	1.1689	3.4208	-0.066	0.2353	-0.3431	-0.1833	0.0682	0.2571	0.6418	-0.0401	-0.0022	0.3328	0.0606	-0.0556	0.2319	-0.0937	0.31	-1.1926	25.0671	1.5799
42	2.342	1.3213	0.4708	2.2519	-1.3703	6.6498	0.064	0.4071	-0.3666	-0.2306	-0.0996	-0.2141	0.5151	0.3926	0.0356	0.2154	0.1022	-0.0352	0.1511	-0.0769	0.2756	7.6163	31.7659	5.227
43	2.3505	-0.6895	-1.012	4.1544	3.4162	11.8189	0.144	0.3422	-0.2818	-0.1119	-0.2213	-0.2681	0.067	0.1184	0.0773	0.1506	0.0895	-0.0661	0.1151	-0.0322	0.2994	8.6965	29.9179	10.9128
44	4.0411	0.3279	-1.0298	4.8144	0.3969	3.4449	-0.0901	0.1406	-0.4634	0.0322	0.0289	-0.1756	0.569	0.0324	0.0612	0.2211	0.0831	-0.1379	0.1425	-0.0233	0.2794	10.2378	32.8313	18.0941
45	2.4138	0.8122	-0.227	2.0549	-0.4502	4.208	0.1374	-0.3455	-0.3397	0.3816	-0.108	0.1182	0.2246	-0.0487	-0.0294	0.3035	0.025	-0.0783	0.1075	0.0268	0.2854	5.3156	35.0926	26.5193
46	6.2779	1.8157	-0.24	8.715	1.942	0.5179	0.1917	-0.2066	-0.5425	0.8764	-0.1719	-0.2541	0.2796	-0.0026	-0.0199	0.595	0.1145	-0.0571	0.3814	0.0638	0.4302	32.755	29.7846	71.5881
47	1.3003	-0.1343	0.5261	0.85	-0.3484	5.2147	0.1173	-0.0754	-0.2054	0.0021	0.0136	-0.0425	0.4901	0.4414	-0.1309	0.2023	0.0791	-0.0016	0.1837	0.0205	0.2203	29.8844	38.3568	65.4387
48	2.7904	-0.0695	1.2923	1.9697	1.6686	7.3481	-0.0059	-0.2347	-0.139	-0.08	-0.0058	-0.0278	0.1982	-0.5835	0.0116	0.0515	0.0212	0.0339	0.1172	0.0419	0.1566	17.6431	45.45	63.8561
49	3.1821	0.6622	1.1247	2.0524	-0.3613	6.1532	0.0055	-0.0479	-0.2009	-0.0098	0.0329	0.1106	0.3275	0.1125	-0.0384	0.0535	0.0442	0.0188	0.0924	0.0308	0.1079	24.1031	43.5149	62.4798
50	0.6064	-1.1785	0.3389	2.6039	0.6295	6.1489	-0.1373	-0.0056	0.2968	-0.0256	0.1514	-0.5264	-1.225	0.6585	-0.0141	0.2827	-0.1861	-0.0786	0.3846	0.0168	0.3671	34.7254	57.3968	66.0747
51	12.1247	0.1009	-0.8901	0.524	0.9514	1.8281	0.2401	0.3108	0.2639	0.0429	0.0226	-0.1297	0.0527	0.0745	-0.2627	0.1321	0.0174	0.0313	0.4996	0.0037	0.1591	39.9706	50.0609	72.4472
52	1.1173	-0.9296	-1.0471	0.9892	0.1226	4.5589	0.0306	0.0257	0.1193	-0.1385	-0.1093	-0.1268	-0.1221	0.5447	0.0787	0.2328	-0.0884	-0.0184	0.1975	0.0469	0.1775	29.195	49.7049	49.0216
53	1.5432	-0.1338	-0.6549	0.8289	0.2948	2.9039	0.049	0.222	0.3117	-0.2328	-0.0764	-0.1164	-0.6007	0.4961	0.0274	0.3088	-0.0945	-0.0024	0.2604	0.0581	0.2343	29.9775	57.8768	47.069
54	1.4552	4.7484	1.3478	16.2549	4.402	1.2542	-0.2342	-0.0783	0.283	-0.5758	-0.07	0.4628	-0.3123	-0.0443	0.3043	0.7149	-0.0596	-0.1197	0.3055	0.0122	0.4758	25.4163	66.6684	49.5987
55	1.3994	-1.4819	-0.1109	2.5581	-1.1382	6.8138	0.0572	0.3862	0.0559	-0.351	-0.0797	0.168	-0.5964	-0.3896	0.0224	0.295	-0.0776	-0.0774	0.251	0.0701	0.2091	18.4905	54.4745	41.3311
56	2.2176	-2.2071	0.7869	2.9094	0.4723	2.4984	-0.512	-0.2961	0.0956	0.1941	-0.029	0.2117	-0.7629	-0.7089	0.541	0.4279	0.1928	-0.0495	0.3114	-0.0465	0.3439	11.6191	58.6827	56.1988
57	2.9685	-0.593	2.7406	0.4496	-1.8523	8.531	0.0378	0.0233	0.0127	-0.029	0.1693	0.1273	-0.3233	-0.7495	-0.2071	0.277	0.0617	-0.0895	0.1196	0.0142	0.242	14.2618	55.6951	54.3187
58	3.0217	-0.1709	0.8278	3.8962	1.725	7.9348	-0.3173	0.0482	0.1253	-0.2323	0.1218	0.2568	-0.3046	-0.4811	0.1955	0.0905	0.0706	0.0365	0.2424	0.0733	0.2283	11.9313	50.5309	58.439
59	0.9231	1.1988	0.7842	2.0647	0.3964	9.301	0.1039	-0.1135	-0.1676	0.2289	0.2293	-0.0315	-0.0011	-0.5298	-0.3332	0.1224	0.092	0.0502	0.3564	0.0644	0.2621	11.0249	50.4111	66.785
60	15.7589	16.5641	-7.4291	17.4884	-7.8614	3.5403	-0.204	0.0896	0.2199	-0.2404	0.1973	0.0178	0.1107	-0.1588	0.0067	0.7245	0.0335	-0.0092	0.631	-0.1687	0.7054	26.5181	58.4086	77.4836

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	176 - 184
2	X-RAY DIFFRACTION	2	A	185 - 206
3	X-RAY DIFFRACTION	3	A	207 - 231
4	X-RAY DIFFRACTION	4	A	232 - 237
5	X-RAY DIFFRACTION	5	A	238 - 263
6	X-RAY DIFFRACTION	6	A	264 - 306
7	X-RAY DIFFRACTION	7	A	307 - 334
8	X-RAY DIFFRACTION	8	A	335 - 358
9	X-RAY DIFFRACTION	9	A	359 - 369
10	X-RAY DIFFRACTION	10	A	370 - 396
11	X-RAY DIFFRACTION	11	A	397 - 414
12	X-RAY DIFFRACTION	12	A	415 - 437
13	X-RAY DIFFRACTION	13	A	438 - 450
14	X-RAY DIFFRACTION	14	A	451 - 481
15	X-RAY DIFFRACTION	15	A	482 - 487
16	X-RAY DIFFRACTION	16	B	175 - 183
17	X-RAY DIFFRACTION	17	B	184 - 214
18	X-RAY DIFFRACTION	18	B	215 - 234
19	X-RAY DIFFRACTION	19	B	235 - 252
20	X-RAY DIFFRACTION	20	B	253 - 275
21	X-RAY DIFFRACTION	21	B	276 - 304
22	X-RAY DIFFRACTION	22	B	305 - 327
23	X-RAY DIFFRACTION	23	B	328 - 345
24	X-RAY DIFFRACTION	24	B	346 - 361
25	X-RAY DIFFRACTION	25	B	362 - 393
26	X-RAY DIFFRACTION	26	B	394 - 414
27	X-RAY DIFFRACTION	27	B	415 - 435
28	X-RAY DIFFRACTION	28	B	436 - 449
29	X-RAY DIFFRACTION	29	B	450 - 467
30	X-RAY DIFFRACTION	30	B	468 - 490
31	X-RAY DIFFRACTION	31	C	179 - 184
32	X-RAY DIFFRACTION	32	C	185 - 212
33	X-RAY DIFFRACTION	33	C	213 - 232
34	X-RAY DIFFRACTION	34	C	233 - 252
35	X-RAY DIFFRACTION	35	C	253 - 274
36	X-RAY DIFFRACTION	36	C	275 - 316
37	X-RAY DIFFRACTION	37	C	317 - 329
38	X-RAY DIFFRACTION	38	C	330 - 355
39	X-RAY DIFFRACTION	39	C	356 - 370
40	X-RAY DIFFRACTION	40	C	371 - 387
41	X-RAY DIFFRACTION	41	C	388 - 414
42	X-RAY DIFFRACTION	42	C	415 - 435
43	X-RAY DIFFRACTION	43	C	436 - 450
44	X-RAY DIFFRACTION	44	C	451 - 470
45	X-RAY DIFFRACTION	45	C	471 - 491
46	X-RAY DIFFRACTION	46	D	178 - 186
47	X-RAY DIFFRACTION	47	D	187 - 233
48	X-RAY DIFFRACTION	48	D	234 - 254
49	X-RAY DIFFRACTION	49	D	255 - 304
50	X-RAY DIFFRACTION	50	D	305 - 319
51	X-RAY DIFFRACTION	51	D	320 - 328
52	X-RAY DIFFRACTION	52	D	329 - 365
53	X-RAY DIFFRACTION	53	D	366 - 396
54	X-RAY DIFFRACTION	54	D	397 - 406
55	X-RAY DIFFRACTION	55	D	407 - 427
56	X-RAY DIFFRACTION	56	D	428 - 437
57	X-RAY DIFFRACTION	57	D	438 - 450
58	X-RAY DIFFRACTION	58	D	451 - 471
59	X-RAY DIFFRACTION	59	D	472 - 482
60	X-RAY DIFFRACTION	60	D	483 - 489

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