PDB-2wme: Crystallographic structure of betaine aldehyde dehydrogenase from...

ID or keywords:

Entry

Database: PDB / ID: 2wme

Title

Crystallographic structure of betaine aldehyde dehydrogenase from Pseudomonas aeruginosa

Components

(BETAINE ALDEHYDE ...) x 2

Keywords

OXIDOREDUCTASE / ALDEHYDE OXIDATION / NAD /

NADP COMPLEX

Function / homology

Function and homology information

betaine-aldehyde dehydrogenase /

betaine-aldehyde dehydrogenase activity / glycine betaine biosynthetic process from choline /

metal ion binding
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Gonzalez-Segura, L. / Rudino-Pinera, E. / Munoz-Clares, R.A. / Horjales, E.

Citation

Journal: J.Mol.Biol. / Year: 2009
Title: The Crystal Structure of a Ternary Complex of Betaine Aldehyde Dehydrogenase from Pseudomonas Aeruginosa Provides New Insight Into the Reaction Mechanism and Shows a Novel Binding Mode of the ...
Authors: Gonzalez-Segura, L. / Rudino-Pinera, E. / Munoz-Clares, R.A. / Horjales, E.

History

Deposition	Jun 30, 2009	Deposition site: PDBE / Processing site: PDBE
Supersession	Aug 4, 2009	ID: 2VE5
Revision 1.0	Aug 4, 2009	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 / 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 / pdbx_struct_conn_angle / struct_conn / struct_conn_type / 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 / _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_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_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_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.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _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 / _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	2wme.cif.gz	808 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wm/2wme ftp://data.pdbj.org/pub/pdb/validation_reports/wm/2wme	HTTPS FTP

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Related structure data

Related structure data	1a4sS S: Starting model for refinement
Similar structure data	6bpg-1 2xdr-d 2wox-d 4cbb-2 3zqa-d 4cbb-1 5exf-2 3rhj-d 5gtk-d 4nu9-1 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
Related items in Molecule of the Month	#127 - Jul 2010 Crystallins similarity (7) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (7) #234 - Jun 2019 MDM2 and Cancer similarity (1) #252 - Dec 2020 Hepatitis C Virus Protease/Helicase similarity (1) #9 - Sep 2000 Lysozyme similarity (1)

Deposited unit

A: BETAINE ALDEHYDE DEHYDROGENASE

B: BETAINE ALDEHYDE DEHYDROGENASE

C: BETAINE ALDEHYDE DEHYDROGENASE

D: BETAINE ALDEHYDE DEHYDROGENASE

E: BETAINE ALDEHYDE DEHYDROGENASE

F: BETAINE ALDEHYDE DEHYDROGENASE

G: BETAINE ALDEHYDE DEHYDROGENASE

H: BETAINE ALDEHYDE DEHYDROGENASE

hetero molecules

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

1

E: BETAINE ALDEHYDE DEHYDROGENASE

F: BETAINE ALDEHYDE DEHYDROGENASE

G: BETAINE ALDEHYDE DEHYDROGENASE

H: BETAINE ALDEHYDE DEHYDROGENASE

hetero molecules

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

2

A: BETAINE ALDEHYDE DEHYDROGENASE

B: BETAINE ALDEHYDE DEHYDROGENASE

C: BETAINE ALDEHYDE DEHYDROGENASE

D: BETAINE ALDEHYDE DEHYDROGENASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	334.947, 133.011, 101.814
Angle α, β, γ (deg.)	90.00, 94.94, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	D-2234- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
1	2	E
2	2	F
3	2	G
4	2	H

NCS domain segments:

Component-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: PHE / End label comp-ID: PHE / Refine code: 6 / Auth seq-ID: 2 - 490 / Label seq-ID: 2 - 490

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
3	1	C	C
4	1	D	D
1	2	E	E
2	2	F	F
3	2	G	G
4	2	H	H

NCS ensembles :

ID
1
2

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BETAINE ALDEHYDE ... , 2 types, 8 molecules ABDFGHCE

#1: Protein	BETAINE ALDEHYDE DEHYDROGENASE / BADH Mass: 53390.262 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Plasmid: PCALBETB / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q9HTJ1, betaine-aldehyde dehydrogenase
#2: Protein	BETAINE ALDEHYDE DEHYDROGENASE / BADH Mass: 53406.262 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Plasmid: PCALBETB / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q9HTJ1, betaine-aldehyde dehydrogenase

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Non-polymers , 5 types, 2982 molecules

#3: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#4: Chemical	ChemComp-BME / BETA-MERCAPTOETHANOL / 2-Mercaptoethanol Mass: 78.133 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆OS
#5: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: K
#6: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2932 / 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: 2.67 Å³/Da / Density % sol: 53.95 % / Description: NONE
Crystal grow	pH: 7.5 Details: CRYSTALS WERE GROWN IN 85 MM HEPES, PH 7.5, 8.5 % (V:V) ISOPROPANOL, 17 % PEG 4000 AND 1 MM NADP

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X6A / Wavelength: 0.9795
Detector	Type: ADSC CCD / Detector: CCD / Date: Apr 11, 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: 2→47.3 Å / Num. obs: 277775 / % possible obs: 93 % / Observed criterion σ(I): 0 / Redundancy: 3.2 % / B_iso Wilson estimate: 22.83 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 8.2
Reflection shell	Resolution: 2→2.1 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.45 / Mean I/σ(I) obs: 1.6 / % possible all: 79.3

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1A4S

1a4s

Resolution: 2.1→42.68 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.92 / SU B: 7.919 / SU ML: 0.124 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.182 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21123	12459	5.1 %	RANDOM
R_work	0.16598	-	-	-
obs	0.16876	233530	95.15 %	-

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: 21.707 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.01 Å²	0 Å²	0.01 Å²
2-	-	0 Å²	0 Å²
3-	-	-	0.01 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→42.68 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29954	0	410	2932	33296

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	31154
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.703	1.973	42284
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.135	5.015	3967
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.553	23.531	1382
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.293	15	5121
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.816	15	275
X-RAY DIFFRACTION	r_chiral_restr	0.116	0.2	4747
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	23647
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.205	0.2	13664
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.294	0.2	20451
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.206	0.2	2500
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.118	0.2	58
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.32	0.2	41
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.193	0.2	26
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	0.712	1.5	19533
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.207	2	31387
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.344	3	11743
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.66	4.5	10897
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

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	3632	loose positional	0.24	5
1	2	B	3632	loose positional	0.24	5
1	3	C	3632	loose positional	0.23	5
1	4	D	3632	loose positional	0.22	5
2	1	E	3705	loose positional	0.3	5
2	2	F	3705	loose positional	0.26	5
2	3	G	3705	loose positional	0.24	5
2	4	H	3705	loose positional	0.35	5
1	1	A	3632	loose thermal	1.57	10
1	2	B	3632	loose thermal	1.33	10
1	3	C	3632	loose thermal	1.43	10
1	4	D	3632	loose thermal	1.53	10
2	1	E	3705	loose thermal	2.03	10
2	2	F	3705	loose thermal	1.66	10
2	3	G	3705	loose thermal	2.2	10
2	4	H	3705	loose thermal	3.2	10

LS refinement shell

Resolution: 2.1→2.154 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.264	883	-
R_work	0.191	15910	-
obs	-	-	88.21 %

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	0.7786	0.0362	0.0493	0.6144	0.1827	0.9961	-0.008	-0.1201	0.0137	0.1756	-0.0031	0.0778	-0.0236	-0.0858	0.0111	-0.1335	0.0207	0.0101	-0.0985	0.0013	-0.1437	36.9342	-62.2729	-9.721
2	0.9095	0.2198	0.1276	1.1348	-0.1399	0.8232	-0.0178	-0.0524	-0.1159	-0.0405	0.0076	0.0305	0.1897	-0.0467	0.0103	-0.1113	0.0005	-0.0053	-0.1329	0.0113	-0.1332	42.9984	-98.3199	-32.257
3	0.7955	-0.111	-0.1863	0.6991	-0.0887	1.1013	-0.0079	0.1518	-0.0043	-0.2315	0.0153	-0.0761	0.0564	0.0522	-0.0074	-0.0359	-0.018	0.0076	-0.082	0.0056	-0.1664	54.8272	-74.0902	-68.0114
4	0.7132	0.0046	0.0751	0.9627	-0.0455	0.763	-0.0056	0.0676	0.1769	-0.0817	0.0334	-0.0024	-0.2354	-0.0271	-0.0277	-0.072	-0.0085	-0.0073	-0.1061	0.0248	-0.0965	44.5712	-38.0194	-46.6937
5	0.9283	0.1526	-0.0826	1.9247	-0.5089	0.8589	0.0963	-0.0096	-0.0317	0.2471	-0.0879	0.0582	-0.0061	0.0499	-0.0084	-0.0858	-0.0234	0.0326	-0.1167	0.0188	-0.1085	38.7498	-32.1765	16.8942
6	0.6989	0.0822	0.1719	1.5263	0.2353	1.0847	-0.0413	0.0963	-0.0739	-0.2957	0.0088	0.0608	0.0941	0.0155	0.0325	-0.1012	0.0137	0.0184	-0.0868	0.0245	-0.0888	46.2856	-10.4229	-19.5419
7	1.1227	0.2031	0.0812	1.5956	0.0638	0.4977	0.0298	-0.051	0.1734	0.19	-0.0516	0.1072	-0.1065	0.0127	0.0218	-0.1199	0.0024	0.0125	-0.1162	0.0296	-0.0688	47.6016	27.7369	4.2545
8	0.5751	-0.051	-0.0751	0.4524	0.3797	0.6429	-0.0406	-0.2284	0.1337	0.2861	-0.0058	0.1257	-0.0197	-0.0586	0.0464	0.3164	-0.0464	0.1201	0.0433	-0.0175	0.0265	35.9953	6.1995	39.6207
9	0.9582	-0.1812	-0.0193	1.0472	0.2078	1.451	0.0225	-0.1064	-0.0319	0.1591	-0.0179	-0.1235	-0.0231	0.1278	-0.0046	-0.1497	-0.0001	-0.0447	-0.0865	0.0186	-0.1172	66.7435	-69.8622	-7.3323
10	1.0344	0.1017	0.0822	1.8587	-0.0379	0.9874	0.0095	-0.0573	-0.0864	0.0355	0.0315	0.249	0.1241	-0.2295	-0.041	-0.1538	-0.0462	-0.0316	0.0038	0.0263	-0.049	13.3069	-89.9877	-34.3797
11	1.0882	-0.1843	-0.5283	1.0023	0.3776	2.162	-0.0188	0.0583	0.0621	-0.172	0.0433	-0.2532	-0.0947	0.3998	-0.0245	-0.1044	-0.0472	0.0327	0.0562	0.0196	-0.0381	80.2736	-63.4098	-54.2192
12	0.6835	-0.2805	0.1281	2.1651	-0.1448	0.9563	-0.0216	0.1048	0.0838	-0.2206	0.0751	0.2359	-0.089	-0.2387	-0.0535	-0.0711	0.011	-0.075	0.0518	0.0682	-0.0329	19.1977	-48.6814	-60.603
13	1.1217	0.1463	0.042	2.3042	-0.3618	1.1115	0.056	-0.0729	-0.2804	0.0833	-0.0079	-0.3489	0.2169	0.0715	-0.0481	-0.1082	-0.0065	-0.0734	-0.0334	0.0554	0.0807	69.4191	-29.4515	13.4417
14	0.8201	0.0739	-0.0271	1.5065	0.2151	2.2027	-0.0285	0.1829	-0.0615	-0.1752	-0.0228	0.6018	0.1759	-0.3117	0.0512	-0.1018	-0.0255	-0.0549	0.036	-0.0222	0.3052	15.7227	-13.083	-16.0781
15	1.1419	0.2546	0.1245	1.6989	-0.4532	1.1057	0.0342	-0.0855	0.1295	0.2047	-0.0101	-0.1704	-0.0903	0.0753	-0.0241	-0.0796	-0.03	-0.0642	-0.0517	-0.005	-0.028	73.0996	19.164	19.3402
16	0.8339	-0.0669	-0.3088	0.5845	0.2469	0.832	0.0068	-0.1568	0.1372	0.2199	-0.0565	0.1327	-0.2819	-0.3637	0.0498	0.1966	0.0639	0.1739	0.1496	-0.0251	0.3287	10.3639	14.6734	24.483
17	1.2438	0.9032	0.0279	1.4796	0.2445	0.3997	0.0089	0.0759	0.0214	-0.0874	0.0668	0.1049	0.0926	-0.0874	-0.0757	-0.153	0.0055	-0.0262	-0.0918	0.0116	-0.1213	29.4353	-75.5268	-40.0893
18	0.0415	-0.164	-0.1166	0.6555	0.3575	1.8229	-0.0318	0.0382	0.0575	-0.017	0.0334	0.0879	-0.0636	0.0931	-0.0016	-0.1789	0.0189	-0.0275	-0.1143	0.0155	-0.1325	57.3369	-67.6511	-27.6593
19	0.4308	-0.9991	0.109	2.5482	0.1406	0.7903	0.0403	-0.0051	0.1864	-0.035	0.0648	0.0371	-0.0236	-0.056	-0.1052	-0.1263	-0.0215	-0.0447	-0.0632	0.0309	-0.1276	30.8641	-62.0375	-46.8601
20	1.2843	-0.5344	-0.5851	1.2671	0.3438	0.9302	0.0263	0.1057	-0.0139	-0.1317	-0.0187	-0.07	0.0272	0.1728	-0.0076	-0.1508	-0.0147	-0.0011	-0.1004	-0.0014	-0.1514	61.6367	-67.1396	-42.1063
21	0.3754	0.2343	0.1125	1.5053	-0.0633	1.7172	0.0701	0.1325	-0.0062	0.1405	-0.0728	0.406	-0.1043	0.0289	0.0027	-0.1505	0.0064	0.0904	-0.0809	0.0065	0.0631	28.1324	-4.2374	0.4468
22	1.3006	-0.8077	0.8578	1.8577	-1.1627	2.0066	0.1523	-0.1266	-0.1493	0.2077	-0.0367	0.0291	0.0137	-0.0406	-0.1156	-0.104	-0.0419	0.0006	-0.113	0.0442	-0.0788	56.2555	-11.2187	13.1949
23	0.8634	0.2157	-0.4808	0.1843	-0.4128	1.4038	-0.0383	-0.2641	-0.0089	0.282	-0.0671	0.3503	0.0281	-0.0474	0.1055	0.0111	0.014	0.1912	-0.0704	0.0179	0.1363	26.1173	2.9826	13.6297
24	0.8847	1.1859	-0.1147	2.4927	-0.216	0.8377	0.0461	0.0064	-0.0176	0.2499	-0.0457	-0.0417	0.0513	-0.0354	-0.0003	-0.0781	0.0012	-0.0489	-0.1093	0.0558	-0.1222	57.7197	3.8701	13.5026

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 122
2	X-RAY DIFFRACTION	1	A	145 - 253
3	X-RAY DIFFRACTION	1	A	460 - 462
4	X-RAY DIFFRACTION	2	B	1 - 122
5	X-RAY DIFFRACTION	2	B	145 - 253
6	X-RAY DIFFRACTION	2	B	460 - 462
7	X-RAY DIFFRACTION	3	C	1 - 122
8	X-RAY DIFFRACTION	3	C	145 - 253
9	X-RAY DIFFRACTION	3	C	460 - 462
10	X-RAY DIFFRACTION	4	D	1 - 122
11	X-RAY DIFFRACTION	4	D	145 - 253
12	X-RAY DIFFRACTION	4	D	460 - 462
13	X-RAY DIFFRACTION	5	E	1 - 122
14	X-RAY DIFFRACTION	5	E	145 - 253
15	X-RAY DIFFRACTION	5	E	460 - 462
16	X-RAY DIFFRACTION	6	F	1 - 122
17	X-RAY DIFFRACTION	6	F	145 - 253
18	X-RAY DIFFRACTION	6	F	460 - 462
19	X-RAY DIFFRACTION	7	G	1 - 122
20	X-RAY DIFFRACTION	7	G	145 - 253
21	X-RAY DIFFRACTION	7	G	460 - 462
22	X-RAY DIFFRACTION	8	H	1 - 122
23	X-RAY DIFFRACTION	8	H	145 - 253
24	X-RAY DIFFRACTION	8	H	460 - 462
25	X-RAY DIFFRACTION	9	A	255 - 442
26	X-RAY DIFFRACTION	10	B	255 - 442
27	X-RAY DIFFRACTION	11	C	255 - 442
28	X-RAY DIFFRACTION	12	D	255 - 442
29	X-RAY DIFFRACTION	13	E	255 - 442
30	X-RAY DIFFRACTION	14	F	255 - 442
31	X-RAY DIFFRACTION	15	G	255 - 442
32	X-RAY DIFFRACTION	16	H	255 - 442
33	X-RAY DIFFRACTION	17	A	125 - 142
34	X-RAY DIFFRACTION	17	A	467 - 490
35	X-RAY DIFFRACTION	18	B	125 - 142
36	X-RAY DIFFRACTION	18	B	467 - 490
37	X-RAY DIFFRACTION	19	C	125 - 142
38	X-RAY DIFFRACTION	19	C	467 - 490
39	X-RAY DIFFRACTION	20	D	125 - 142
40	X-RAY DIFFRACTION	20	D	467 - 490
41	X-RAY DIFFRACTION	21	E	125 - 142
42	X-RAY DIFFRACTION	21	E	467 - 490
43	X-RAY DIFFRACTION	22	F	125 - 142
44	X-RAY DIFFRACTION	22	F	467 - 490
45	X-RAY DIFFRACTION	23	G	125 - 142
46	X-RAY DIFFRACTION	23	G	467 - 490
47	X-RAY DIFFRACTION	24	H	125 - 142
48	X-RAY DIFFRACTION	24	H	467 - 490

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