PDB-2wfm: Crystal structure of polyneuridine aldehyde esterase mutant (H244A)

ID or keywords:

Entry

Database: PDB / ID: 2wfm

Title

Crystal structure of polyneuridine aldehyde esterase mutant (H244A)

Components

POLYNEURIDINE ALDEHYDE ESTERASE

Keywords

HYDROLASE / ALKALOID METABOLISM / MONOTERPENOID INDOLE ALKALOIDS / PNAE / SERINE ESTERASE

Function / homology

Function and homology information

polyneuridine-aldehyde esterase / polyneuridine-aldehyde esterase activity / indole alkaloid metabolic process / jasmonic acid metabolic process / methyl salicylate esterase activity / methyl indole-3-acetate esterase activity / methyl jasmonate esterase activity / salicylic acid metabolic process
Similarity search - Function

Biological species

RAUVOLFIA SERPENTINA (serpentwood)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Yang, L. / Hill, M. / Panjikar, S. / Wang, M. / Stoeckigt, J.

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2009
Title: Structural Basis and Enzymatic Mechanism of the Biosynthesis of C9- from C10-Monoterpenoid Indole Alkaloids.
Authors: Yang, L. / Hill, M. / Wang, M. / Panjikar, S. / Stockigt, J.

History

Deposition	Apr 8, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 21, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Dec 13, 2023	Group: Data collection / Database references ...Data collection / Database references / 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_ncs_dom_lim 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_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	2wfm.cif.gz	256.2 KB	Display	PDBx/mmCIF format
PDB format	pdb2wfm.ent.gz	210.8 KB	Display	PDB format
PDBx/mmJSON format	2wfm.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	2wfm_validation.pdf.gz	463.3 KB	Display	wwPDB validaton report
Full document	2wfm_full_validation.pdf.gz	495 KB	Display
Data in XML	2wfm_validation.xml.gz	48.4 KB	Display
Data in CIF	2wfm_validation.cif.gz	66.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wf/2wfm ftp://data.pdbj.org/pub/pdb/validation_reports/wf/2wfm	HTTPS FTP

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Related structure data

Related structure data	2wflSC 3gzjC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4gyz-1 6y88-3 6pvs-2 5gyh-d 3w05-1 2yn2-d 2qp6-d 7d5y-d 1oa8-1 2wfl-2 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) 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

2wflSC

3gzjC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#165 - Sep 2013 Designed Protein Cages similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (1) #220 - Apr 2018 Dehalogenases similarity (2)

Deposited unit

A: POLYNEURIDINE ALDEHYDE ESTERASE

B: POLYNEURIDINE ALDEHYDE ESTERASE

C: POLYNEURIDINE ALDEHYDE ESTERASE

D: POLYNEURIDINE ALDEHYDE ESTERASE

E: POLYNEURIDINE ALDEHYDE ESTERASE

148 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: POLYNEURIDINE ALDEHYDE ESTERASE

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

2

B: POLYNEURIDINE ALDEHYDE ESTERASE

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

3

C: POLYNEURIDINE ALDEHYDE ESTERASE

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

4

D: POLYNEURIDINE ALDEHYDE ESTERASE

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

5

E: POLYNEURIDINE ALDEHYDE ESTERASE

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

Unit cell

Length a, b, c (Å)	170.250, 46.810, 184.170
Angle α, β, γ (deg.)	90.00, 104.89, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Ens-ID: 1 / Refine code: 2

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	GLN	GLN	ILE	ILE	A	A	10 - 75	10 - 75
2	1	GLN	GLN	ILE	ILE	B	B	10 - 75	10 - 75
3	1	GLN	GLN	ILE	ILE	C	C	10 - 75	10 - 75
4	1	GLN	GLN	ILE	ILE	D	D	10 - 75	10 - 75
1	2	GLY	GLY	THR	THR	A	A	90 - 122	90 - 122
2	2	GLY	GLY	THR	THR	B	B	90 - 122	90 - 122
3	2	GLY	GLY	THR	THR	C	C	90 - 122	90 - 122
4	2	GLY	GLY	THR	THR	D	D	90 - 122	90 - 122
1	3	PRO	PRO	SER	SER	A	A	151 - 230	151 - 230
2	3	PRO	PRO	SER	SER	B	B	151 - 230	151 - 230
3	3	PRO	PRO	SER	SER	C	C	151 - 230	151 - 230
4	3	PRO	PRO	SER	SER	D	D	151 - 230	151 - 230
1	4	LYS	LYS	ILE	ILE	A	A	237 - 261	237 - 261
2	4	LYS	LYS	ILE	ILE	B	B	237 - 261	237 - 261
3	4	LYS	LYS	ILE	ILE	C	C	237 - 261	237 - 261
4	4	LYS	LYS	ILE	ILE	D	D	237 - 261	237 - 261

#1: Protein	POLYNEURIDINE ALDEHYDE ESTERASE Mass: 29624.299 Da / Num. of mol.: 5 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) RAUVOLFIA SERPENTINA (serpentwood) / Plasmid: PQE-2 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): M15PREP4 References: UniProt: Q9SE93, polyneuridine-aldehyde esterase
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 188 / Source method: isolated from a natural source / Formula: H₂O
Compound details	ENGINEERED RESIDUE IN CHAIN A, HIS 244 TO ALA ENGINEERED RESIDUE IN CHAIN B, HIS 244 TO ALA ...ENGINEERED RESIDUE IN CHAIN A, HIS 244 TO ALA ENGINEERED RESIDUE IN CHAIN B, HIS 244 TO ALA ENGINEERED RESIDUE IN CHAIN C, HIS 244 TO ALA ENGINEERED RESIDUE IN CHAIN D, HIS 244 TO ALA ENGINEERED RESIDUE IN CHAIN E, HIS 244 TO ALA

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.35 Å³/Da / Density % sol: 48 % / Description: NONE
Crystal grow	pH: 6.8 Details: 0.2 M BIS-TRIS, 0.25 M LI2SO4, 25% POLYETHYLENE GLYCOL 3350, PH 6.30

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Details: DOUBLE CRYSTAL SI 111
Radiation	Monochromator: SILICON 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2→20 Å / Num. obs: 91937 / % possible obs: 96.8 % / Observed criterion σ(I): -3 / Redundancy: 2.7 % / B_iso Wilson estimate: 45 Å² / R_merge(I) obs: 0.06 / Net I/σ(I): 11.5
Reflection shell	Resolution: 2→2.12 Å / Redundancy: 2.5 % / R_merge(I) obs: 0.34 / Mean I/σ(I) obs: 2.7 / % possible all: 88.3

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
Auto-Rickshaw		phasing
MOLREP		phasing
REFMAC	5.4.0069	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2WFL

2wfl

Resolution: 2.2→19.94 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.934 / SU B: 13.437 / SU ML: 0.165 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.265 / ESU R Free: 0.202 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23579	613	0.9 %	RANDOM
R_work	0.19795	-	-	-
obs	0.19827	69184	96.83 %	-

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: 25.009 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.08 Å²	0 Å²	0.01 Å²
2-	-	-0.16 Å²	0 Å²
3-	-	-	0.09 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→19.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10030	0	0	188	10218

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.022	10284
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.701	1.975	13867
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.42	5	1272
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.303	24.713	435
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.861	15	1856
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.854	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.112	0.2	1476
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	7714
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	0.731	1.5	6373
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.386	2.5	10261
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.024	5	3911
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.196	10	3605
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 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	815	tight positional	0.07	0.05
2	B	815	tight positional	0.07	0.05
3	C	815	tight positional	0.07	0.05
4	D	815	tight positional	0.07	0.05
1	A	789	medium positional	0.11	0.5
2	B	789	medium positional	0.14	0.5
3	C	789	medium positional	0.11	0.5
4	D	789	medium positional	0.13	0.5
1	A	815	tight thermal	0.7	1.5
2	B	815	tight thermal	0.73	1.5
3	C	815	tight thermal	0.73	1.5
4	D	815	tight thermal	0.69	1.5
1	A	789	medium thermal	1.04	2.5
2	B	789	medium thermal	1.1	2.5
3	C	789	medium thermal	1.1	2.5
4	D	789	medium thermal	1.02	2.5

LS refinement shell

Resolution: 2.2→2.256 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.337	48	-
R_work	0.265	5116	-
obs	-	-	98.7 %

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	2.4047	0.2748	-1.2169	2.8967	-0.8665	1.2248	0.0686	0.4342	0.1419	-0.2607	0.0401	0.2292	-0.1008	-0.0881	-0.1087	0.1006	-0.026	-0.002	0.1377	0.0096	0.1142	-39.7125	27.8308	41.2191
2	20.3545	-5.0968	0.1073	21.8777	-3.8245	0.7006	0.0511	-0.1979	-0.6274	0.0379	0.0496	0.6991	0.6273	-0.7142	-0.1008	0.1836	-0.0261	0.0092	0.1865	0.001	0.1891	-42.0365	9.3093	52.7494
3	3.0939	-1.208	2.8384	2.8316	-2.8094	8.6206	0.1141	0.2675	-0.0528	-0.468	-0.0262	0.2013	0.4665	-0.0747	-0.0879	0.1454	-0.0262	0.0187	0.1695	-0.0384	0.1928	-38.3125	13.8274	37.4359
4	2.2048	-0.5074	-0.2682	6.044	0.6113	5.6208	0.0159	0.4216	-0.0225	-0.1157	-0.0719	0.0238	0.0139	-0.1759	0.056	0.0493	-0.0102	0.0322	0.156	0.0311	0.0948	-29.9045	20.5125	36.0638
5	1.7742	-0.1461	-1.952	0.2237	0.7403	3.7348	0.032	-0.1323	0.0438	-0.145	0.0311	-0.1552	-0.1818	0.3677	-0.0631	0.1332	-0.0205	-0.0132	0.11	0.032	0.1667	-21.2604	15.7036	53.0368
6	2.092	0.5434	-0.0511	8.3895	-1.8824	1.2602	0.0171	0.1134	-0.0897	-0.1898	-0.0653	-0.0419	0.1593	-0.1329	0.0481	0.0863	-0.0396	-0.0103	0.1103	-0.0098	0.1097	-31.9477	23.1897	58.6601
7	2.5076	-0.785	-0.7797	1.395	-0.3356	3.637	-0.0886	0.1635	-0.1832	0.0269	0.0205	-0.105	0.529	0.2162	0.0681	0.0271	-0.0904	-0.0196	0.0426	-0.0282	0.154	-29.4928	14.0623	44.8974
8	3.2956	-1.9542	-1.8153	2.5027	2.4631	3.522	0.0146	0.0972	0.2506	-0.0984	0.0681	-0.2485	-0.3133	0.4057	-0.0827	0.1048	-0.063	0.0214	0.0777	0.0544	0.1894	-20.9682	29.6933	43.9422
9	2.0714	0.3576	-3.0978	2.9686	3.2581	17.9498	0.0544	0.297	0.2096	-0.4014	0.0103	-0.0361	-0.5495	0.1233	-0.0647	0.1908	0.0001	-0.0006	0.1908	0.0356	0.2614	-30.4946	37.4079	37.825
10	1.9707	-0.8845	-0.4106	4.396	-0.515	3.0498	-0.0743	-0.2921	-0.0782	0.3996	0.0676	-0.1248	0.0683	0.4153	0.0067	0.03	-0.0238	0.0298	0.0594	-0.0257	0.0798	-10.512	8.8719	88.9323
11	1.1599	0.4884	-0.8773	7.0789	-9.4471	13.2127	-0.0418	0.0809	0.5519	0.301	0.0028	0.0596	-0.8889	-0.2377	0.039	0.1812	0.0138	0.0065	0.1652	-0.0301	0.2095	-19.5839	27.0991	85.2419
12	8.6845	-2.343	4.2998	1.7033	-1.1561	6.0855	-0.1198	-0.1986	0.2766	0.2711	0.0092	-0.3384	-0.2218	0.1355	0.1106	0.1349	-0.0361	0.0195	0.1078	-0.041	0.1743	-4.3459	22.2166	87.0283
13	1.8714	0.3179	0.381	3.0614	-0.8929	3.3508	-0.0763	0.0967	0.1529	-0.0648	0.076	-0.1769	-0.0947	0.1924	0.0004	0.0404	-0.0012	0.0232	0.0692	-0.0339	0.1101	-1.6156	15.4726	77.3589
14	6.2257	1.6327	4.3312	8.2817	1.9166	7.7101	0.1428	0.4525	-0.0988	-0.2802	-0.07	-0.3474	0.2306	0.3424	-0.0728	0.1826	-0.0078	0.03	0.1731	0.0178	0.1566	-12.703	15.0594	61.031
15	1.0793	-1.1287	0.4288	4.1117	-0.6599	2.7978	-0.0226	0.0415	0.2066	-0.1344	-0.0519	-0.1626	-0.216	0.0877	0.0744	0.076	-0.0372	-0.0106	0.1245	-0.0055	0.1263	-23.9911	15.203	72.5409
16	4.5165	-0.9019	-0.855	1.3927	-0.7537	2.452	-0.0063	0.4336	0.738	-0.1644	0.0455	-0.1341	-0.2196	0.0302	-0.0393	0.097	-0.0259	-0.0231	0.0233	-0.0693	0.0657	-8.4893	20.9755	75.8098
17	7.1999	1.8469	-1.362	1.102	-1.3123	2.505	-0.0456	0.2666	-0.3551	-0.2931	0.0525	-0.1315	0.4089	0.1485	-0.0069	0.1449	0.0172	0.0378	-0.0073	-0.0438	0.1122	-7.5204	3.645	71.5793
18	19.8953	1.8499	0.0344	4.8454	0.7592	3.4237	0.2144	-0.2672	-0.6564	0.2175	-0.0986	-0.4769	0.2254	0.3672	-0.1158	0.2369	0.0196	0.0135	0.1761	0.0091	0.1674	-4.7609	-1.7294	84.4072
19	1.7131	0.5833	-0.4023	2.0154	-0.1609	1.2509	0.0562	0.2328	-0.0426	-0.211	-0.1186	0.0705	0.0892	-0.2811	0.0625	0.2103	-0.0443	0.0089	0.1074	-0.011	0.0735	0.5808	1.1852	18.4753
20	4.5187	1.6685	0.6983	5.4542	3.4326	8.0041	0.0043	0.5193	0.6227	-0.2224	-0.0126	-0.4476	-0.3028	0.3749	0.0083	0.2569	-0.0418	-0.0197	0.1289	0.0707	0.1614	12.3553	15.6131	23.0817
21	4.0939	-0.804	-0.2173	4.5882	-0.2221	2.9192	-0.0507	0.4118	0.2451	-0.419	-0.0295	0.1211	-0.0882	-0.2788	0.0802	0.1868	-0.0387	-0.0103	0.0736	0.0149	0.1191	-3.8322	12.7992	20.8592
22	2.1645	0.3945	0.3751	1.6961	1.9994	2.3607	-0.1112	-0.0853	0.2103	0.176	-0.0112	0.1589	-0.3395	-0.0425	0.1224	0.2056	-0.0147	-0.0112	0.1092	0.0029	0.1461	-4.9062	13.0512	32.2556
23	8.6789	-2.3221	3.2432	6.1448	-2.0877	6.4788	-0.0976	-0.159	0.0706	0.1798	0.0895	0.2821	-0.0955	-0.2956	0.0081	0.2163	-0.0256	0.0117	0.1978	-0.0139	0.1967	5.9416	8.5638	45.2545
24	2.2116	1.1477	-0.0253	2.6792	-0.2557	1.7023	-0.0048	-0.1105	0.1742	-0.0185	-0.0698	0.0403	-0.0098	0.1468	0.0745	0.1968	-0.0379	-0.0287	0.1298	0.0201	0.1054	14.9635	1.475	34.5892
25	3.5198	0.2645	0.0635	0.6899	0.9634	2.0931	-0.1185	-0.0578	0.7439	0.2242	0.0926	-0.3732	-0.0579	-0.1092	0.0259	0.1994	-0.0536	-0.0121	0.1293	0.0678	0.0517	7.63	12.9636	30.3011
26	2.526	-1.9638	-0.1905	3.4195	0.695	0.7561	-0.0709	-0.2118	-0.108	0.2281	-0.0181	0.2017	0.1569	-0.291	0.089	0.1753	-0.0695	0.0106	0.114	0.0053	0.1021	-5.4276	1.903	35.3704
27	12.2362	-4.837	0.5346	10.763	-0.8044	6.5291	0.1316	0.1673	-0.2582	-0.2764	-0.0649	0.6225	0.0405	-0.2731	-0.0667	0.2315	-0.0531	-0.0055	0.2315	-0.0117	0.1767	-11.1545	-4.2268	24.3931
28	3.3221	1.2782	0.2614	4.0282	1.0747	1.8899	-0.0342	-0.367	0.073	0.1549	0.0045	-0.2993	-0.1259	0.0959	0.0297	0.0427	0.0254	0.0168	0.0951	0.0354	0.116	-48.8429	32.9523	64.6989
29	25.3556	10.334	8.6521	14.5809	6.1528	11.4934	0.1501	0.1289	-1.1194	-0.1535	0.1152	-0.0206	1.0052	-0.2973	-0.2654	0.1122	0.035	0.0234	0.093	0.0104	0.1103	-50.9055	15.8407	56.7934
30	2.2848	0.6074	0.8742	3.2797	1.3366	5.6396	-0.0126	-0.2496	-0.1932	0.4663	0.1302	-0.0978	0.5346	0.0897	-0.1176	0.08	0.0456	0.0358	0.1203	0.0605	0.1651	-56.886	23.2388	68.3691
31	4.6314	0.7993	-2.0412	3.0432	0.1123	2.7075	-0.1365	-0.1532	-0.0526	0.0426	0.0587	0.0759	0.0613	-0.2392	0.0779	0.0513	0.0179	0.0057	0.072	-0.0147	0.1099	-63.2722	30.8653	69.5589
32	0.866	0.1408	-0.9645	1.4231	-1.4833	10.2951	0.0545	0.1334	0.1535	-0.0767	0.0008	0.0396	-0.2452	-0.0178	-0.0553	0.1152	-0.0045	-0.0023	0.1442	-0.0112	0.1647	-74.6018	31.7798	56.6223
33	2.8689	0.3573	1.2421	8.3948	-1.6168	5.2133	0.1313	-0.2652	-0.1542	0.3195	-0.0479	0.6776	0.3257	-0.3564	-0.0834	0.1392	-0.0127	0.0256	0.1694	-0.0013	0.1854	-66.1904	19.9533	47.5942
34	1.8199	-0.4478	-0.0245	1.6002	0.416	2.4987	-0.1695	0.1072	0.0628	-0.1695	0.1009	0.0492	0.2193	-0.0141	0.0686	0.051	-0.0003	-0.0457	0.032	0.0117	0.1114	-59.7664	29.5849	53.2994
35	3.2598	0.5291	-1.9184	1.4648	-1.8658	4.1663	-0.0728	-0.0404	0.4201	-0.0207	0.033	0.1171	-0.2663	-0.3071	0.0398	0.0934	0.0206	-0.0024	0.0392	-0.029	0.2107	-66.4066	41.0368	63.7883
36	3.9223	-0.3137	-0.6159	1.7752	-0.072	8.4206	-0.0852	-0.3374	0.4411	0.1549	0.0651	-0.0996	-0.697	0.4009	0.0201	0.1256	-0.0192	-0.0071	0.0583	0.0255	0.247	-53.0743	44.4725	62.0623
37	4.7116	-0.5425	-0.114	2.6785	-0.9388	3.5943	0.1805	-0.2141	-0.3828	0.2659	-0.0993	-0.1814	0.5903	0.2872	-0.0812	0.3632	0.028	-0.0418	0.0913	-0.0198	0.1746	22.1223	-13.6266	19.8014
38	3.693	1.2548	-2.3554	0.6594	0.4075	8.0092	0.042	0.4509	0.43	-0.3496	-0.0023	-0.6159	-0.4046	0.5829	-0.0398	0.3241	0.0098	0.0203	0.2432	0.0689	0.3758	26.5021	4.2258	10.9713
39	3.1996	-0.7093	-1.0189	4.0428	-1.2063	0.9247	0.1621	-0.1284	-0.2297	0.277	-0.1083	-0.4733	0.1131	0.6536	-0.0538	0.3863	0.1185	-0.0046	0.3296	0.0178	0.3125	33.6872	-11.8442	14.6293
40	0	0.0011	0.0005	0.0294	0.014	0.0067	0.2221	0.4423	-0.1879	-0.5554	0.0585	-0.3191	0.725	0.407	-0.2805	0.6635	0.1827	0.0106	0.7755	0.0018	0.5086	27.9737	-12.5676	-4.4067
41	2.9337	1.7315	-1.1182	3.918	-0.6498	3.4639	0.2157	0.4311	0.2423	-0.1858	-0.1547	-0.3379	-0.2316	0.254	-0.061	0.402	0.0482	0.0022	0.3102	0.0579	0.252	14.3103	-2.3588	0.4755
42	8.2334	1.8788	1.3588	3.2706	0.8594	2.3031	-0.007	-0.0409	0.0356	-0.0927	0.0452	0.336	0.2983	-0.3337	-0.0382	0.212	0.0022	-0.0002	0.1533	0	0.1343	9.0459	-4.046	12.4311
43	2.5859	-0.9326	0.5326	1.7129	0.0486	1.6257	0.1635	0.5555	-0.1137	-0.3152	-0.1033	-0.4585	0.1599	0.5419	-0.0602	0.4392	0.1513	0.0464	0.4045	-0.0544	0.3884	31.7936	-12.2944	3.1416
44	6.6151	-1.8273	0.3349	2.8158	-1.2502	5.8261	-0.1194	1.032	-0.468	-0.5061	-0.1784	-0.5344	0.8321	0.0838	0.2978	0.7264	0.0749	-0.0415	0.2873	-0.1382	0.5191	22.6429	-22.9305	0.5451
45	7.3878	-4.4904	2.3248	5.731	-2.7928	3.0415	-0.0033	-0.1019	-0.9823	0.4252	0.0421	-0.2354	0.6549	0.2605	-0.0388	0.5748	0.0496	-0.0566	0.1297	-0.0076	0.3763	17.894	-22.3696	14.442

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	9 - 52
2	X-RAY DIFFRACTION	2	A	53 - 58
3	X-RAY DIFFRACTION	3	A	59 - 78
4	X-RAY DIFFRACTION	4	A	79 - 115
5	X-RAY DIFFRACTION	5	A	116 - 145
6	X-RAY DIFFRACTION	6	A	146 - 176
7	X-RAY DIFFRACTION	7	A	177 - 206
8	X-RAY DIFFRACTION	8	A	207 - 248
9	X-RAY DIFFRACTION	9	A	249 - 263
10	X-RAY DIFFRACTION	10	B	9 - 49
11	X-RAY DIFFRACTION	11	B	50 - 58
12	X-RAY DIFFRACTION	12	B	59 - 79
13	X-RAY DIFFRACTION	13	B	80 - 124
14	X-RAY DIFFRACTION	14	B	125 - 134
15	X-RAY DIFFRACTION	15	B	135 - 176
16	X-RAY DIFFRACTION	16	B	177 - 206
17	X-RAY DIFFRACTION	17	B	207 - 250
18	X-RAY DIFFRACTION	18	B	251 - 263
19	X-RAY DIFFRACTION	19	C	9 - 52
20	X-RAY DIFFRACTION	20	C	53 - 67
21	X-RAY DIFFRACTION	21	C	68 - 101
22	X-RAY DIFFRACTION	22	C	102 - 124
23	X-RAY DIFFRACTION	23	C	125 - 134
24	X-RAY DIFFRACTION	24	C	135 - 176
25	X-RAY DIFFRACTION	25	C	177 - 201
26	X-RAY DIFFRACTION	26	C	202 - 251
27	X-RAY DIFFRACTION	27	C	252 - 263
28	X-RAY DIFFRACTION	28	D	9 - 49
29	X-RAY DIFFRACTION	29	D	50 - 54
30	X-RAY DIFFRACTION	30	D	55 - 86
31	X-RAY DIFFRACTION	31	D	87 - 117
32	X-RAY DIFFRACTION	32	D	118 - 135
33	X-RAY DIFFRACTION	33	D	136 - 156
34	X-RAY DIFFRACTION	34	D	157 - 201
35	X-RAY DIFFRACTION	35	D	202 - 239
36	X-RAY DIFFRACTION	36	D	240 - 263
37	X-RAY DIFFRACTION	37	E	9 - 46
38	X-RAY DIFFRACTION	38	E	47 - 63
39	X-RAY DIFFRACTION	39	E	64 - 109
40	X-RAY DIFFRACTION	40	E	110 - 134
41	X-RAY DIFFRACTION	41	E	135 - 172
42	X-RAY DIFFRACTION	42	E	173 - 184
43	X-RAY DIFFRACTION	43	E	185 - 216
44	X-RAY DIFFRACTION	44	E	217 - 241
45	X-RAY DIFFRACTION	45	E	242 - 263

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