PDB-5i92: Crystal structure of Glutamate-1-semialdehyde 2,1- aminomutase (G...

ID or keywords:

Entry

Database: PDB / ID: 5i92

Title

Crystal structure of Glutamate-1-semialdehyde 2,1- aminomutase (GSA) from Pseudomonas aeruginosa

Components

Glutamate-1-semialdehyde 2,1-aminomutase

Keywords

ISOMERASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

glutamate-1-semialdehyde 2,1-aminomutase / glutamate-1-semialdehyde 2,1-aminomutase activity / protoporphyrinogen IX biosynthetic process / transaminase activity / pyridoxal phosphate binding / cytoplasm
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: Crystal structure of Glutamate-1-semialdehyde 2,1- aminomutase (GSA) from Pseudomonas aeruginosa
Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) / Delker, S.L. / Dranow, D.M. / Lorimer, D. / Edwards, T.E.

History

Deposition	Feb 19, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 23, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 6, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_prerelease_seq / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5i92.cif.gz	971.1 KB	Display	PDBx/mmCIF format
PDB format	pdb5i92.ent.gz	808.9 KB	Display	PDB format
PDBx/mmJSON format	5i92.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5i92_validation.pdf.gz	504.4 KB	Display	wwPDB validaton report
Full document	5i92_full_validation.pdf.gz	517.9 KB	Display
Data in XML	5i92_validation.xml.gz	105.9 KB	Display
Data in CIF	5i92_validation.cif.gz	158.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i9/5i92 ftp://data.pdbj.org/pub/pdb/validation_reports/i9/5i92	HTTPS FTP

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Related structure data

Similar structure data	1oat-1 2e7u-1 2wk7-d 3a8u-2 6sh2-d 2oat-3 2oat-2 4jez-d 2can-1 2e54-1 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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-PsaeA.01026.a

Similar structure data

Other databases

TargetTrack: SSGCID-PsaeA.01026.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#164 - Aug 2013 Serotonin Receptor similarity (1) #171 - Mar 2014 Neurotransmitter Transporters similarity (1) #246 - Jun 2020 SARS-CoV-2 Spike similarity (1)

Deposited unit

A: Glutamate-1-semialdehyde 2,1-aminomutase

B: Glutamate-1-semialdehyde 2,1-aminomutase

C: Glutamate-1-semialdehyde 2,1-aminomutase

D: Glutamate-1-semialdehyde 2,1-aminomutase

E: Glutamate-1-semialdehyde 2,1-aminomutase

F: Glutamate-1-semialdehyde 2,1-aminomutase

hetero molecules

280 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Glutamate-1-semialdehyde 2,1-aminomutase

B: Glutamate-1-semialdehyde 2,1-aminomutase

hetero molecules

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

2

C: Glutamate-1-semialdehyde 2,1-aminomutase

D: Glutamate-1-semialdehyde 2,1-aminomutase

hetero molecules

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

3

E: Glutamate-1-semialdehyde 2,1-aminomutase

F: Glutamate-1-semialdehyde 2,1-aminomutase

hetero molecules

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

Unit cell

Length a, b, c (Å)	70.660, 121.440, 142.740
Angle α, β, γ (deg.)	90.000, 93.270, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Glutamate-1-semialdehyde 2,1-aminomutase / GSA / Glutamate-1-semialdehyde aminotransferase / GSA-AT Mass: 46474.934 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228 / Gene: hemL, PA3977 / Plasmid: PSAEA.01026.A.B1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P48247, glutamate-1-semialdehyde 2,1-aminomutase
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-LEU / LEUCINE Type: L-peptide linking / Mass: 131.173 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₆H₁₃NO₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2141 / 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: 2.24 Å³/Da / Density % sol: 45.15 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: MCSG-1 (D9): 25% PEG-3350, 0.2M NACL, 0.1M TRIS, PH=8.5, CRYO: 20% EG

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.987 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 12, 2015 / Details: BERYLLIUM LENSES

Radiation

Monochromator: DIAMOND [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.987 Å / Relative weight: 1

Reflection

Resolution: 1.75→47.52 Å / Num. obs: 241258 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / B_iso Wilson estimate: 18.48 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.056 / R_rim(I) all: 0.064 / Χ²: 0.984 / Net I/σ(I): 18.2 / Num. measured all: 1022137

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.75-1.8		0.482	3.33	75143	17805	17795	0.864	0.55	99.9
1.8-1.84		0.387	4.19	73274	17352	17343	0.91	0.441	99.9
1.84-1.9		0.306	5.24	71961	16990	16988	0.936	0.349	100
1.9-1.96		0.235	6.68	69280	16350	16330	0.963	0.268	99.9
1.96-2.02		0.19	8.16	67485	15908	15892	0.972	0.217	99.9
2.02-2.09		0.147	10.22	65365	15385	15374	0.983	0.168	99.9
2.09-2.17		0.121	12.18	63120	14834	14824	0.988	0.138	99.9
2.17-2.26		0.099	14.51	60963	14321	14311	0.992	0.113	99.9
2.26-2.36		0.085	16.54	58304	13697	13681	0.993	0.097	99.9
2.36-2.47		0.073	18.75	55929	13124	13115	0.995	0.083	99.9
2.47-2.61		0.063	21.29	53206	12486	12476	0.996	0.072	99.9
2.61-2.77		0.055	24.16	50191	11777	11767	0.997	0.062	99.9
2.77-2.96		0.047	27.24	47320	11145	11123	0.998	0.054	99.8
2.96-3.2		0.04	31.7	43779	10345	10320	0.998	0.045	99.8
3.2-3.5		0.033	37.22	40033	9512	9492	0.999	0.037	99.8
3.5-3.91		0.029	42.19	36009	8632	8603	0.999	0.033	99.7
3.91-4.52		0.025	46.04	31783	7620	7609	0.999	0.029	99.9
4.52-5.53		0.024	46.47	26945	6440	6436	0.999	0.027	99.9
5.53-7.83		0.024	45.91	21100	5036	5035	0.999	0.028	100
	7.83	0.021	50.11	10947	2795	2744	0.999	0.024	98.2

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2313)	refinement
XSCALE		data scaling
PDB_EXTRACT	3.2	data extraction
XDS		data reduction
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.75→47.503 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.12 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1788	1819	75 %
R_work	0.1528	239385	-
obs	0.153	241204	99.87 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 78.94 Å² / B_iso mean: 21.755 Å² / B_iso min: 6.78 Å²

Refinement step

Cycle: final / Resolution: 1.75→47.503 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18764	0	60	2168	20992
B_iso mean	-	-	33.52	32.47	-
Num. residues	-	-	-	-	2530

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	19831
X-RAY DIFFRACTION	f_angle_d	0.88	26975
X-RAY DIFFRACTION	f_chiral_restr	0.054	2993
X-RAY DIFFRACTION	f_plane_restr	0.006	3572
X-RAY DIFFRACTION	f_dihedral_angle_d	13.735	11845

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all
1.75-1.7973	0.2199	152	0.1943	18327	18479
1.7973-1.8502	0.2164	131	0.1831	18392	18523
1.8502-1.9099	0.2199	126	0.1727	18412	18538
1.9099-1.9782	0.2089	123	0.1657	18373	18496
1.9782-2.0574	0.1873	145	0.1578	18346	18491
2.0574-2.151	0.1749	123	0.1532	18400	18523
2.151-2.2644	0.1907	125	0.1548	18435	18560
2.2644-2.4063	0.1883	134	0.1593	18356	18490
2.4063-2.5921	0.2111	150	0.1624	18449	18599
2.5921-2.8529	0.2046	172	0.1674	18380	18552
2.8529-3.2656	0.1847	168	0.1618	18393	18561
3.2656-4.114	0.1581	142	0.1331	18462	18604
4.114-47.5202	0.1244	128	0.132	18660	18788

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	0.0557	-0.0676	0.014	0.0654	-0.0118	0.0352	0.0197	0.1861	0.0731	-0.0765	0.0056	-0.0322	0.0289	-0.0611	-0	0.1339	-0.0172	-0.0071	0.1624	-0.0143	0.124	18.0038	-24.4404	44.9379
2	0.1103	0.1418	-0.0317	0.2005	0.0697	0.1584	-0.0656	0.0148	-0.0075	-0.0229	0.0147	-0.0442	0.0688	0.0553	0	0.09	0.0047	0.0019	0.1283	-0.006	0.1276	35.7984	-26.3111	55.5843
3	0.2386	-0.1154	0.0032	0.1494	-0.1039	0.18	0.0343	-0.0677	-0.0071	0.005	0.0131	-0.0005	0.0029	0.0141	0.0373	0.0809	-0.0162	-0.0058	0.1399	-0.0204	0.1203	25.0766	-6.4266	69.2827
4	0.1696	-0.0777	0.0764	0.0884	-0.0601	0.0366	0.0132	-0.005	0.1134	-0.1258	-0.0148	0.1036	-0.0379	0.0091	-0	0.0945	0.0007	0.0091	0.0966	-0.0072	0.1245	13.5228	4.6807	57.2782
5	0.474	-0.0148	-0.0993	0.1217	-0.1432	0.3076	0.0488	0.0362	0.0778	0.0145	-0.0469	-0.0535	-0.0557	0.0717	0.0077	0.0793	-0.0223	0.0061	0.1069	-0.0231	0.1376	30.8464	5.0036	61.1827
6	0.253	-0.0556	-0.0909	0.2185	-0.1878	0.2098	-0.0076	-0.064	-0.1063	0.1194	-0.0201	-0.0686	0.0079	0	-0.014	0.0901	0.006	-0.0128	0.1536	-0.0434	0.128	26.951	-9.087	73.1321
7	0.048	0.0066	0.0113	0.1856	-0.2326	0.8215	-0.0366	0.009	0.0019	-0.0249	0.0549	-0.0324	-0.0423	-0.0841	0.0223	0.0712	0.002	0.0049	0.1571	-0.0058	0.1049	37.3936	-9.008	46.0476
8	0.1156	-0.0164	-0.0007	0.3116	0.0186	0.0433	-0.0363	-0.0077	-0.0411	-0.1414	0.0445	-0.0453	0.0164	-0.1022	-0	0.1162	-0.0149	0.015	0.1571	-0.0048	0.1263	38.0054	-15.6737	40.9433
9	0.0422	-0.0179	-0.0446	0.044	0.0013	0.0434	0.0215	-0.0989	-0.0223	0.1934	-0.0869	0.0587	-0.0375	0.0075	0	0.1621	-0.0453	-0.0125	0.2076	-0.0063	0.1183	28.3274	-15.5843	87.66
10	0.166	-0.0733	0.102	0.1806	-0.0968	0.0834	0.0269	-0.0487	-0.0502	0.0188	-0.0405	0.0132	0.0945	0.1817	0	0.1404	-0.0081	-0.0032	0.1762	0.0214	0.1608	25.8221	-33.3	77.2838
11	0.0609	-0.0196	-0.0733	0.2935	0.0111	0.1581	0.0101	0.0119	0.0033	-0.0215	0.0162	0.0064	0.0325	0.0337	0.0001	0.0702	-0.0064	-0.0084	0.0957	-0.0113	0.124	9.5375	-18.1903	62.9372
12	0.0518	-0.006	-0.0376	0.1086	0.0616	0.0475	-0.0255	-0.09	0.1442	0.0385	-0.0096	0.1624	-0.036	-0.0181	0	0.1028	0.0022	0.0148	0.1406	-0.0106	0.1947	1.9066	-3.801	74.2587
13	0.0187	0.06	-0.0569	0.3926	0.0043	0.3086	-0.0435	0.0668	-0.0199	0.2895	-0.0479	0.1169	0.4201	-0.0895	-0.0257	-0.1429	-0.0538	-0.0221	0.0716	-0.011	0.1943	-1.4397	-21.0303	70.4476
14	0.1353	-0.0407	-0.1383	0.3869	0.1014	0.1811	0.0272	0.0321	-0.0768	-0.0088	-0.0838	0.065	0.1023	0.036	-0.0117	0.0818	-0.0191	-0.0125	0.0882	-0.008	0.1191	10.7888	-29.8719	69.7918
15	0.4543	0.0907	-0.0748	0.3375	0.0134	0.4196	0.1109	-0.1176	-0.0023	0.0117	-0.0923	0.0161	-0.0714	0.0311	0.0005	0.1687	-0.0351	0.0224	0.1265	0.0022	0.1144	9.9237	-27.5887	91.9389
16	0.0777	-0.0284	0.0109	0.0339	0.0449	0.0929	-0.0884	-0.0826	0.1069	0.0822	0.1005	-0.0244	0.0074	0.0694	-0	0.1861	-0.0096	-0.0062	0.1037	-0.0011	0.1046	-2.357	-15.7111	38.5126
17	0.0636	-0.0269	-0.0626	0.0555	0.0578	0.0663	0.0101	0.0201	0.0042	0.0151	-0.0252	0.0284	0.025	-0.1078	0	0.1441	-0.0037	-0.0001	0.1483	-0.0047	0.1302	-15.4832	-3.3213	27.6829
18	0.2251	-0.0227	0.0851	0.1133	0.1671	0.3423	0.0729	0.0232	-0.0101	-0.0177	-0.0085	-0.0104	-0.0342	0.0113	0.0024	0.1487	0.0127	0.0122	0.1041	0.0086	0.1126	6.443	3.1224	14.835
19	0.1534	-0.0525	0.0873	0.0962	-0.0141	0.0378	0.0316	-0.0064	-0.0112	0.0272	-0.0406	-0.133	-0.0511	0.0598	-0	0.1546	-0.0183	0.0076	0.1503	-0.0189	0.1704	21.9976	2.1183	27.293
20	0.3512	-0.2628	0.0686	0.3123	0.1792	0.3954	-0.0245	0.0043	0.0595	-0.0516	0.0377	-0.0247	-0.1739	-0.0177	0.0117	0.1457	-0.0058	0.0187	0.0637	0.014	0.1219	9.4838	13.8781	23.0675
21	0.168	0.0015	0.0749	0.0588	0.0582	0.0793	0.0033	0.1552	-0.0974	-0.0491	-0.0166	0.0684	-0.1155	-0.0042	0.0001	0.1806	0.0066	0.0132	0.1483	0.0236	0.1104	6.125	2.9355	7.4963
22	0.3104	-0.0941	-0.0911	0.0542	0.0618	0.0748	-0.0051	-0.0058	0.0694	-0.0343	-0.0545	0.0299	-0.0913	-0.1668	0.013	0.1308	0.0397	0.0033	0.0878	-0.0035	0.0981	-11.5783	11.0489	29.5041
23	0.4398	0.2642	0.4476	0.2778	0.2257	0.7797	0.0695	0.0137	0.004	0.0687	-0.0452	0.0029	0.0609	0.0226	0.0018	0.1138	0.0161	-0.0069	0.1056	-0.0096	0.0921	-3.347	6.5774	43.7371
24	0.0071	0.0108	-0.0214	0.0513	-0.0114	0.0487	0.0068	0.0875	-0.0318	-0.1028	0.025	-0.0743	-0.0276	0.019	-0	0.2289	0.0339	0.0106	0.1855	0.0033	0.1298	-1.9137	-0.4565	-3.8862
25	0.1339	0.0035	0.1432	0.0326	-0.0054	0.1332	0.031	0.0187	-0.0101	-0.0615	-0.0624	0.0642	-0.0778	-0.1347	0	0.1738	0.0076	-0.0114	0.161	-0.0068	0.1314	-12.9403	-15.0959	5.935
26	0.1916	-0.0706	-0.1145	0.0355	0.104	0.3062	0.0383	-0.0023	0.0266	0.0176	0.0061	-0.0311	0.0403	0.0036	0	0.1296	0.0003	-0.0004	0.0898	0.0018	0.1168	8.517	-16.6673	20.6547
27	0.1018	0.0958	0.0132	0.0843	0.0107	0.0001	0.0505	0.0053	-0.0072	-0.0129	-0.0663	-0.2086	0.0027	0.0387	-0	0.1609	0.0198	0.0213	0.1757	-0.0139	0.1838	24.597	-11.7968	9.7816
28	0.2534	0.2487	-0.147	0.464	0.1227	0.3427	-0.0226	0.016	-0.0117	-0.0342	0.0295	-0.0811	0.1711	0.0247	0.0013	0.1516	0.0321	0.0002	0.0961	-0.0065	0.1391	16.2266	-27.2131	12.5753
29	0.2236	0.1332	-0.1181	0.1082	0.0147	0.1668	0.036	-0.038	0.0502	0.0498	-0.0271	0.0308	0.0197	-0.0518	-0	0.1394	-0.0114	-0.0179	0.1436	0.0338	0.1287	5.4745	-16.9587	24.9167
30	0.0311	-0.0754	0.0798	0.4939	-0.3097	0.3399	-0.0548	0.012	-0.0355	-0.1136	-0.031	0.0396	0.2046	0.0003	-0.0006	0.1992	-0.0331	0.0081	0.1254	-0.017	0.1107	-0.5884	-28.0007	0.0583
31	0.0593	0.0069	-0.0691	0.1198	0.0136	0.0764	0.09	-0.1174	0.0074	-0.1597	-0.0104	-0.0758	-0.1639	0.0416	0.0106	0.3243	-0.0087	0.0754	0.1887	0.0129	0.1228	7.1391	-17.101	-11.3308
32	0.0932	-0.061	-0.0501	0.172	0.026	0.0575	0.0796	-0.0133	0.0347	-0.1721	-0.0826	0.0506	0.0025	-0.0453	0	0.2485	-0.0025	-0.0036	0.1854	-0.0116	0.1145	-4.4694	-22.1616	-8.1301
33	0.0167	0.0201	-0.0277	0.0268	-0.0299	0.0538	-0.0452	0.1211	-0.1249	-0.1104	-0.0164	0.0491	0.0167	-0.0334	-0.003	0.1865	-0.0497	-0.0124	0.17	-0.0229	0.1085	54.126	-47.7006	7.8386
34	0.1007	0.0091	-0.0013	0.0412	-0.0419	0.0381	-0.0707	0.0358	0.0156	-0.0234	0.0322	0.0719	-0.1585	-0.0501	0	0.195	0.0021	-0.0198	0.1982	0.0036	0.161	36.5883	-41.4885	16.8506
35	0.0642	0.0337	-0.0774	0.0202	-0.0256	0.0779	-0.038	0.0684	-0.02	0.0471	0.1523	0.1009	-0.0218	0.0747	0	0.1543	0.023	0.0318	0.1917	-0.009	0.138	34.0004	-49.6902	38.0359
36	0.1485	-0.0592	-0.0599	0.2245	-0.0731	0.1435	0.0034	0.0188	-0.0437	0.0194	0.0182	0.0104	0.0352	-0.0443	0	0.1201	-0.0186	-0.0071	0.1225	-0.0172	0.1596	42.5948	-68.4899	28.5124
37	0.0916	-0.0914	0.0119	0.0829	-0.0102	0.0295	0.0016	0.0506	-0.2285	-0.0735	-0.0186	-0.0501	0.081	0.0256	0	0.163	-0.0051	-0.0181	0.158	-0.039	0.2192	49.7881	-76.9233	20.0934
38	0.298	-0.1577	-0.0567	0.1719	0.1079	0.3303	0.0291	0.0706	-0.1079	0.0256	-0.0321	0.0788	0.0455	-0.1413	0.0148	0.1212	-0.0302	-0.0192	0.1478	-0.0254	0.1925	33.0286	-70.8402	22.8075
39	0.0935	-0.1226	0.0028	0.1768	0.0602	0.098	-0.0864	0.0041	0.0049	0.1161	0.0132	-0.0151	0.0095	-0.065	0	0.152	0.0111	0.0153	0.1485	0.0172	0.1359	39.6344	-61.9478	37.9823
40	0.284	-0.1569	0.0392	0.278	-0.1389	0.2111	-0.0506	0.0867	-0.0016	0.0257	-0.0139	0.1503	-0.0792	-0.1583	0.0093	0.0999	0.0017	-0.0248	0.2569	-0.0209	0.1749	25.6492	-51.8221	15.0197
41	0.2875	0.0235	-0.119	0.3584	0.0807	0.5454	-0.0805	0.1542	-0.0337	-0.0932	0.1162	0.0343	0.0205	-0.0062	0.0213	0.1299	-0.0085	-0.0188	0.2571	-0.0503	0.1138	34.7189	-57.467	1.6489
42	0.0012	0.0047	0.0182	0.0511	0.0147	0.0946	0.0035	-0.0634	0.0215	0.202	-0.0517	-0.0994	-0.0115	0.0161	0	0.2074	0.0071	0.006	0.2016	-0.001	0.1252	37.578	-53.1507	49.3099
43	0.1495	0.0179	-0.0629	0.1215	0.113	0.1362	-0.0289	-0.0285	-0.0006	-0.0096	-0.0166	0.0382	-0.0807	-0.072	-0	0.187	0.0237	0.0003	0.1515	0.0034	0.131	46.0697	-36.885	39.597
44	0.088	-0.0119	0.0998	0.4032	0.0255	0.2271	-0.013	0.0082	-0.0414	-0.0281	0.0371	-0.0238	-0.0137	0.0114	-0	0.1209	-0.0148	-0.0001	0.1179	-0.0032	0.1255	58.0606	-55.3281	26.156
45	0.0353	0.022	0.0159	0.0745	0.0008	-0.0001	-0.0209	-0.0493	-0.1901	0.0279	0.0325	-0.0744	0.0599	0.0255	0	0.1758	0.0151	-0.0158	0.1422	0.0053	0.2108	61.3594	-71.773	38.4071
46	0.0524	0.1562	0.0269	0.5022	-0.1011	0.4659	0.0241	0.0233	-0.0249	0.0577	-0.0018	-0.072	-0.0616	0.0962	0.0145	0.0909	-0.0072	-0.0141	0.1038	-0.0044	0.1458	69.4952	-56.0862	35.2649
47	0.1298	0.0529	0.1453	0.5079	-0.1928	0.2831	-0.0096	0.0088	-0.0011	-0.0442	-0.049	-0.0535	-0.1147	0.0166	-0.0199	0.1368	-0.0281	0.0091	0.1187	-0.0019	0.1048	59.7027	-44.4613	32.8148
48	0.2442	0.0615	-0.0033	0.3289	-0.2127	0.6961	0.0413	-0.1137	-0.0247	0.0552	-0.0076	-0.0306	-0.0201	-0.0727	0.0187	0.2105	-0.0231	-0.0127	0.1488	0.0316	0.0999	58.1671	-46.8165	55.8866
49	9.1737	-3.1176	5.4656	1.8146	0.0936	8.3056	0.0425	-0.0783	-0.0235	0.0161	0.047	-0.0002	0.0349	-0.1603	-0.0955	0.4573	-0.0016	-0.0873	0.336	0.0872	0.181	55.3709	-48.2802	67.4976

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 35 )	A	1 - 35
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 36 through 81 )	A	36 - 81
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 82 through 153 )	A	82 - 153
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 154 through 183 )	A	154 - 183
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 184 through 259 )	A	184 - 259
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 260 through 301 )	A	260 - 301
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 302 through 388 )	A	302 - 388
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 389 through 427 )	A	389 - 427
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1 through 35 )	B	1 - 35
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 36 through 81 )	B	36 - 81
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 82 through 153 )	B	82 - 153
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 154 through 183 )	B	154 - 183
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 184 through 268 )	B	184 - 268
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 269 through 342 )	B	269 - 342
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 343 through 426 )	B	343 - 426
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 35 )	C	1 - 35
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 36 through 81 )	C	36 - 81
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 82 through 153 )	C	82 - 153
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 154 through 183 )	C	154 - 183
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 184 through 268 )	C	184 - 268
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 269 through 301 )	C	269 - 301
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 302 through 342 )	C	302 - 342
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 343 through 426 )	C	343 - 426
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 35 )	D	1 - 35
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 36 through 81 )	D	36 - 81
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 82 through 153 )	D	82 - 153
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 154 through 183 )	D	154 - 183
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 184 through 259 )	D	184 - 259
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 260 through 301 )	D	260 - 301
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 302 through 367 )	D	302 - 367
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 368 through 388 )	D	368 - 388
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 389 through 426 )	D	389 - 426
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 1 through 35 )	E	1 - 35
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 36 through 81 )	E	36 - 81
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 82 through 102 )	E	82 - 102
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 103 through 153 )	E	103 - 153
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 154 through 183 )	E	154 - 183
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 184 through 268 )	E	184 - 268
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 269 through 301 )	E	269 - 301
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 302 through 342 )	E	302 - 342
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 343 through 426 )	E	343 - 426
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 1 through 35 )	F	1 - 35
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 36 through 81 )	F	36 - 81
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 82 through 153 )	F	82 - 153
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 154 through 183 )	F	154 - 183
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 184 through 268 )	F	184 - 268
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 269 through 341 )	F	269 - 341
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 342 through 425 )	F	342 - 425
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 501 through 501 )	F	501

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