PDB-4jq9: Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrog...

ID or keywords:

Entry

Database: PDB / ID: 4jq9

Title

Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex

Components

Dihydrolipoyl dehydrogenase

Dihydrolipoamide dehydrogenase

Keywords

OXIDOREDUCTASE /

Dihydrolipoyl dehydrogenase / E3 / FAD / NAD /

pyruvate dehydrogenase complex

Function / homology

Function and homology information

dihydrolipoyl dehydrogenase /

dihydrolipoyl dehydrogenase activity / cell redox homeostasis /

flavin adenine dinucleotide binding
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.17 Å

Authors

Tietzel, M. / Neumann, P. / Meyer, D. / Ficner, R. / Tittmann, K.

Citation

Journal: TO BE PUBLISHED
Title: Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex
Authors: Tietzel, M. / Meyer, D. / Schroeder-Tittmann, K. / Neumann, P. / Ficner, R. / Tittmann, K.

History

Deposition	Mar 20, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 2, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 4, 2019	Group: Advisory / Data collection / Category: pdbx_unobs_or_zero_occ_atoms / reflns / Item: _reflns.pdbx_Rsym_value
Revision 1.2	Sep 20, 2023	Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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	4jq9.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4jq9.ent.gz	938.2 KB	Display	PDB format
PDBx/mmJSON format	4jq9.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/jq/4jq9 ftp://data.pdbj.org/pub/pdb/validation_reports/jq/4jq9	HTTPS FTP

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Related structure data

Related structure data	1ojtS S: Starting model for refinement
Similar structure data	6i4z-1 1dxl-1 5tr3-d 4jdr-d 1grf-1 6cmz-2 5u25-1 6bz0-2 6kgy-1 1v59-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) 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

1ojtS

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	#153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (11) #154 - Oct 2012 Citric Acid Cycle similarity (10) #82 - Oct 2006 Cytochrome p450 similarity (2) #134 - Feb 2011 Integrin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #194 - Feb 2016 Designer Insulins similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#153 - Sep 2012
Pyruvate Dehydrogenase Complex
similarity (11)
#154 - Oct 2012
Citric Acid Cycle
similarity (10)
#82 - Oct 2006
Cytochrome p450
similarity (2)
#134 - Feb 2011
Integrin
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#194 - Feb 2016
Designer Insulins
similarity (1)
#234 - Jun 2019
MDM2 and Cancer
similarity (1)
#259 - Jul 2021
Designed Proteins and Citizen Science
similarity (1)

Deposited unit

A: Dihydrolipoyl dehydrogenase

B: Dihydrolipoyl dehydrogenase

C: Dihydrolipoyl dehydrogenase

D: Dihydrolipoyl dehydrogenase

E: Dihydrolipoyl dehydrogenase

F: Dihydrolipoyl dehydrogenase

hetero molecules

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

1

A: Dihydrolipoyl dehydrogenase

B: Dihydrolipoyl dehydrogenase

hetero molecules

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

2

C: Dihydrolipoyl dehydrogenase

E: Dihydrolipoyl dehydrogenase

hetero molecules

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

3

D: Dihydrolipoyl dehydrogenase

F: Dihydrolipoyl dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.680, 129.320, 258.340
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Dihydrolipoyl dehydrogenase / Dihydrolipoamide dehydrogenase Mass: 50755.352 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: lpdA, lpd, BN17_45381, ECs0120, LF82_1218 / Production host: Escherichia coli (E. coli) / References: UniProt: C3TQA2, dihydrolipoyl dehydrogenase

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Non-polymers , 6 types, 1812 molecules

#2: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 29 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-IMD / IMIDAZOLE / Imidazole Mass: 69.085 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₅N₂
#5: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE / Flavin adenine dinucleotide Mass: 785.550 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Comment: FAD*YM
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1752 / 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: 3.06 Å³/Da / Density % sol: 59.84 %
Crystal grow	Temperature: 279 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 1.8-2 M ammonium sulfate, 0.1 M potassium phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.1 / Wavelength: 0.91841 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 19, 2012

Radiation

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

Radiation wavelength

Wavelength: 0.91841 Å / Relative weight: 1

Reflection

Resolution: 2.17→50 Å / Num. all: 198344 / Num. obs: 198344 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.7 % / B_iso Wilson estimate: 44.356 Å² / R_merge(I) obs: 0.055 / Net I/σ(I): 19.33

Reflection shell

Resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.17-2.27	0.618	2.67	1	99.9
2.27-2.37	0.453	3.59	1	99.9
2.37-2.57	0.3	5.25	1	99.9
2.57-3.37	0.092	14.37	1	99.9
3.37-3.77	0.033	34.26	1	99.7
3.77-4.17	0.026	41.87	1	99.7
4.17-4.57	0.021	49.56	1	99.6
4.57-14	0.016	59.05	1	99.6
14-17	0.01	80.45	1	99.2
17-50	0.014	65.91	1	92.3

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO / Packing: 0

	Highest resolution	Lowest resolution
Rotation	2.2 Å	47.65 Å
Translation	2.2 Å	47.65 Å

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER	2.5.0	phasing
PHENIX	1.8.2_1309	refinement
PDB_EXTRACT	3.11	data extraction
MxCuBE		data collection
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1OJT

1ojt

Resolution: 2.17→42.519 Å / Occupancy max: 1 / Occupancy min: 0.03 / SU ML: 0.24 / σ(F): 1.36 / Phase error: 22.22 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.208	9911	5 %
R_work	0.1773	-	-
obs	0.1789	198214	99.82 %
all	-	198344	-

Solvent computation

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

Displacement parameters

B_iso mean: 33.5106 Å²

Refinement step

Cycle: LAST / Resolution: 2.17→42.519 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21180	0	554	1752	23486

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	22379
X-RAY DIFFRACTION	f_angle_d	1.083	30396
X-RAY DIFFRACTION	f_dihedral_angle_d	13.902	8182
X-RAY DIFFRACTION	f_chiral_restr	0.075	3457
X-RAY DIFFRACTION	f_plane_restr	0.005	3873

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.17-2.1906	0.3396	331	0.2823	6255	X-RAY DIFFRACTION	100
2.1906-2.2164	0.3057	324	0.2704	6160	X-RAY DIFFRACTION	100
2.2164-2.2434	0.3165	328	0.2662	6231	X-RAY DIFFRACTION	100
2.2434-2.2718	0.3068	330	0.2542	6257	X-RAY DIFFRACTION	100
2.2718-2.3017	0.2958	325	0.2504	6185	X-RAY DIFFRACTION	100
2.3017-2.3332	0.2906	328	0.2489	6225	X-RAY DIFFRACTION	100
2.3332-2.3666	0.2971	329	0.2416	6249	X-RAY DIFFRACTION	100
2.3666-2.4019	0.2736	328	0.2341	6232	X-RAY DIFFRACTION	100
2.4019-2.4394	0.2819	329	0.2344	6249	X-RAY DIFFRACTION	100
2.4394-2.4794	0.2816	328	0.2327	6226	X-RAY DIFFRACTION	100
2.4794-2.5222	0.2708	326	0.2279	6203	X-RAY DIFFRACTION	100
2.5222-2.568	0.2596	328	0.214	6229	X-RAY DIFFRACTION	100
2.568-2.6174	0.2533	330	0.2116	6261	X-RAY DIFFRACTION	100
2.6174-2.6708	0.2703	330	0.2161	6275	X-RAY DIFFRACTION	100
2.6708-2.7289	0.2422	329	0.2122	6249	X-RAY DIFFRACTION	100
2.7289-2.7924	0.2201	329	0.1989	6247	X-RAY DIFFRACTION	100
2.7924-2.8622	0.2239	329	0.1965	6256	X-RAY DIFFRACTION	100
2.8622-2.9395	0.2478	332	0.2041	6291	X-RAY DIFFRACTION	100
2.9395-3.026	0.2327	328	0.1968	6232	X-RAY DIFFRACTION	100
3.026-3.1237	0.2377	330	0.1905	6266	X-RAY DIFFRACTION	100
3.1237-3.2353	0.2184	332	0.1837	6304	X-RAY DIFFRACTION	100
3.2353-3.3648	0.1978	329	0.1743	6257	X-RAY DIFFRACTION	100
3.3648-3.5178	0.1847	331	0.1612	6293	X-RAY DIFFRACTION	100
3.5178-3.7032	0.1624	331	0.146	6305	X-RAY DIFFRACTION	100
3.7032-3.9351	0.1701	330	0.1451	6280	X-RAY DIFFRACTION	100
3.9351-4.2386	0.1753	333	0.1325	6324	X-RAY DIFFRACTION	100
4.2386-4.6647	0.1476	335	0.1227	6348	X-RAY DIFFRACTION	100
4.6647-5.3386	0.1592	336	0.1372	6373	X-RAY DIFFRACTION	100
5.3386-6.7217	0.1881	337	0.1734	6426	X-RAY DIFFRACTION	100
6.7217-42.527	0.1726	346	0.1599	6615	X-RAY DIFFRACTION	99

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	1.9041	-0.6065	0.1676	1.294	-0.2692	3.0894	0.0828	0.1007	0.4486	-0.0337	0.0249	0.2015	-0.1476	-0.2287	-0.081	0.1169	-0.0225	-0.03	0.16	0.0194	0.354	15.7794	149.8782	261.2183
2	5.4577	-2.3183	0.6232	2.5901	0.4181	0.6924	-0.288	-0.4991	-0.0467	0.3888	0.1944	-0.0951	0.1638	0.0549	0.1194	0.1611	0.0207	0.0111	0.2155	0.0239	0.1724	36.971	128.2408	281.7944
3	1.1949	-1.9822	1.9341	5.0221	-5.8392	7.9921	-0.3147	-0.1927	0.3569	0.4471	0.1404	-0.1581	-0.4169	-0.2145	0.2108	0.161	-0.0015	-0.042	0.2037	-0.0972	0.3332	27.0736	146.2282	275.4587
4	1.125	-0.244	0.4132	1.2829	-0.1104	0.706	-0.0399	-0.075	0.1779	0.2553	0.0286	0.4944	-0.1026	-0.3319	0.0367	0.1422	-0.0236	0.0256	0.2804	-0.0075	0.4155	6.8939	143.662	267.4755
5	3.5121	0.2115	0.8075	2.2249	-0.2745	3.4885	0.0302	-0.4229	-0.3216	0.4163	-0.0033	0.4464	0.2379	-0.1873	-0.0329	0.2603	-0.0379	0.0736	0.2116	0.0264	0.2284	21.0501	126.5309	280.6225
6	1.852	-0.1805	-1.0074	1.0188	-0.1522	2.8315	-0.131	-0.2541	-0.5258	0.2946	-0.0364	0.4071	0.6739	-0.1602	0.1563	0.4235	-0.0977	0.0542	0.2587	0.0466	0.4113	18.4467	114.4008	276.9975
7	1.6743	-0.1437	0.1285	0.7744	-0.0963	1.1986	-0.0477	0.2292	0.036	-0.1542	-0.0186	0.3527	0.2124	-0.2683	0.0128	0.1316	-0.0556	-0.0273	0.2006	-0.0215	0.2923	11.1274	135.5672	258.8571
8	1.6176	-1.1197	-0.2536	3.7064	-1.05	0.9711	0.0564	0.1619	-0.0095	-0.2852	-0.0219	0.1136	0.0945	-0.1469	0.0201	0.1517	-0.0264	-0.0302	0.2048	0.0021	0.2012	25.8363	129.9049	255.0786
9	1.7925	0.014	0.1165	1.3132	-0.2393	1.1764	0.0228	0.109	-0.0884	-0.2749	-0.0597	0.0662	0.3899	0.0126	0.0217	0.2511	-0.001	-0.0001	0.1093	-0.0242	0.1701	39.2766	118.2826	254.2286
10	1.8229	-0.5658	-0.0342	1.2937	-0.2899	1.1036	-0.0183	-0.0583	-0.0743	-0.0834	-0.0768	-0.2013	0.3925	0.1586	0.041	0.2657	0.0945	0.0447	0.161	0.029	0.2202	60.0602	114.3264	264.5324
11	1.1701	-0.117	-0.5476	2.147	0.5744	1.7377	0.0912	-0.3098	0.0588	0.14	-0.0638	-0.7682	0.1318	0.5922	-0.2736	0.1707	0.0617	-0.0376	0.3283	0.0277	0.3367	70.2537	127.4291	270.2261
12	0.9457	0.2954	1.2621	2.0184	-0.7023	2.7162	0.0331	-0.0668	0.1613	0.2238	-0.0405	-0.0173	-0.2657	0.1991	0.0018	0.1454	-0.0011	0.0009	0.2429	-0.0478	0.2493	61.0461	141.5451	271.6358
13	1.3083	-0.1392	-0.1802	1.6018	-0.0799	1.9609	-0.063	0.1497	0.0467	-0.2714	-0.1069	-0.3379	0.0473	0.4423	0.0424	0.2102	0.0706	0.0864	0.2426	0.0806	0.2504	67.198	127.4792	255.5865
14	1.9555	0.0556	-0.204	1.1364	0.0971	1.7853	0.0277	0.0631	0.2515	-0.1278	-0.0166	0.0577	0.0096	-0.0174	-0.0102	0.1088	-0.0062	-0.0022	0.0944	0.0064	0.2182	41.0515	140.966	255.6346
15	3.0057	0.3351	-0.7036	1.151	0.5154	2.9319	-0.029	-0.0039	-0.4675	0.0574	-0.0932	-0.0693	0.5119	0.2473	0.0034	0.3295	-0.0251	-0.028	0.1511	0.0214	0.3163	25.0963	83.4285	237.9028
16	3.026	-1.7361	1.5457	2.1355	-1.391	3.539	0.0153	-0.0223	-0.193	0.0524	0.0157	0.1422	-0.3191	-0.4869	-0.0255	0.2401	-0.0415	-0.0173	0.2104	-0.0411	0.1852	-5.1376	103.5756	233.7676
17	2.3171	-0.5157	-0.0752	0.9108	-0.0143	0.9903	0.1048	-0.1163	-0.5494	0.0538	-0.0202	0.0555	0.373	0.0199	-0.0751	0.3527	-0.0581	-0.0504	0.1641	0.019	0.3216	20.4432	83.1246	241.972
18	2.0717	0.9366	-0.2661	1.6525	1.4468	2.0261	0.3827	-0.5039	-0.0334	0.5802	-0.4144	0.1949	0.4176	-0.2294	-0.0193	0.4195	-0.1758	0.0367	0.3125	-0.0044	0.3162	7.1631	100.6617	254.6004
19	1.0727	0.3358	0.0749	2.0376	-0.1205	2.1348	-0.0153	-0.2941	0.1477	-0.0306	-0.1149	0.1066	-0.0094	-0.0963	0.1264	0.198	-0.0916	0.0157	0.2202	-0.0523	0.2394	7.2972	111.122	244.9764
20	1.1324	0.0327	-0.5051	1.669	0.1001	2.3149	0.1689	-0.1594	0.1347	0.2573	-0.1426	0.3892	-0.1489	-0.4483	-0.0175	0.2756	-0.1497	0.0383	0.2732	-0.086	0.3247	6.5232	114.5507	251.1836
21	2.4231	-0.495	0.3483	1.7433	-0.0758	2.1584	0.0714	-0.0313	0.256	0.0425	0.0496	-0.5083	-0.2002	0.4857	-0.1024	0.1842	-0.0844	-0.002	0.2576	-0.0451	0.3961	32.9684	96.0772	237.8996
22	1.2806	-0.3255	-0.0239	1.9809	0.2307	1.8086	0.0127	0.0665	0.1731	-0.3179	-0.0639	-0.2234	-0.4893	0.2209	0.0839	0.3702	-0.1094	0.021	0.2047	0.002	0.2183	16.0824	116.4545	221.0865
23	1.9892	-1.138	0.2687	2.8396	-0.7034	0.9543	0.1914	0.0632	0.4399	-0.2687	-0.0445	0.0413	-0.5177	-0.208	0.0001	0.4209	0.1032	0.0782	0.241	0.1002	0.5286	60.3257	175.5624	228.8413
24	3.0949	-2.5736	-1.6884	3.451	1.4006	1.8042	-0.1351	-0.3471	-0.0991	0.0767	0.1253	-0.0344	0.2397	0.5109	0.0177	0.215	0.0377	0.0561	0.3368	0.0809	0.2055	86.7539	150.889	231.4138
25	0.878	-0.1369	-0.5659	0.8191	0.3212	1.4028	0.1103	-0.064	0.3206	-0.1178	-0.0164	0.0428	-0.2068	-0.0057	-0.0435	0.172	-0.0152	0.0399	0.1787	0.0167	0.345	67.4197	162.7779	238.5869
26	1.2908	0.3146	0.5312	1.9287	0.6237	5.0642	0.0176	-0.1304	-0.1573	0.0204	-0.0328	-0.0239	0.5594	0.4673	-0.0275	0.1754	0.0502	0.038	0.2036	0.0499	0.2714	70.5911	141.7105	246.4303
27	1.5485	-1.149	-0.3453	1.792	0.0857	0.7123	0.1399	0.2696	-0.1925	-0.333	-0.0022	0.6734	-0.0687	-0.7333	-0.0287	0.2272	0.0691	-0.0718	0.4267	0.0824	0.4981	51.0162	163.7205	227.627
28	1.989	-0.5631	-0.7332	2.7051	0.0781	3.0244	-0.0839	0.219	-0.2146	-0.3538	-0.0707	0.3422	0.433	-0.3265	0.1491	0.3079	-0.0855	-0.0247	0.253	0.0274	0.2601	67.2681	141.2525	213.9498
29	0.9191	-0.0684	-0.0029	1.2993	-0.3743	2.0333	0.1258	0.1758	0.0478	-0.1651	-0.1908	0.1269	-0.6005	-0.4191	-0.0402	0.51	0.1132	-0.0292	0.2875	-0.0346	0.2079	-6.2335	115.4312	205.7056
30	3.8825	-0.5737	1.6788	1.563	0.0849	1.8021	0.0632	0.2293	-0.8475	-0.2156	-0.0759	0.5231	0.1738	-0.6158	-0.0036	0.3983	-0.0905	-0.0422	0.5869	-0.1153	0.4451	-14.5238	92.1369	203.2912
31	0.8405	-0.2826	0.6183	1.743	-1.021	1.7922	0.2077	0.3364	0.0353	-0.3626	-0.213	-0.1584	-0.4129	0.1642	-0.0035	0.566	0.0355	0.0642	0.3656	-0.0145	0.2093	7.9083	113.7398	195.9027
32	1.32	0.3206	0.1661	2.0382	-0.0151	2.0454	0.0981	0.0923	-0.111	-0.0671	-0.0295	-0.1337	0.2234	0.116	-0.0654	0.2858	-0.0323	0.0023	0.2053	-0.0553	0.206	17.2798	94.4308	215.7671
33	2.7749	0.5493	0.554	2.7993	2.2804	2.6116	0.0114	0.1755	-0.5015	-0.3027	-0.0735	-0.0319	0.7014	-0.0042	0.1296	0.7987	-0.0231	0.0845	0.2925	0.0107	0.3066	83.9782	127.2792	196.5769
34	1.8462	-1.3306	-1.211	2.4959	2.2423	3.531	0.1206	-0.3895	0.3418	-0.0515	0.2231	-0.3325	0.047	0.4365	-0.2601	0.2263	-0.0176	0.0859	0.3478	0.063	0.2805	93.3868	150.4248	223.1037
35	5.1593	3.3633	3.013	3.9353	3.6779	3.8445	0.0703	-0.3204	-0.5365	-0.1014	0.0037	-0.2926	0.7975	0.1045	0.0098	0.5788	0.0718	0.1113	0.3082	0.131	0.2677	91.071	131.6603	213.9479
36	0.7739	0.29	-0.3769	0.8407	0.0266	1.5785	0.0502	0.0565	-0.433	-0.4153	-0.2854	-0.4037	0.7835	0.2644	0.0939	0.7912	0.1437	0.1108	0.3608	0.06	0.3227	94.7419	131.0423	192.4059
37	1.5288	0.3365	-0.2701	1.4882	-0.3374	2.5155	-0.0035	-0.0774	0.0255	-0.0422	-0.2373	-0.2087	0.0767	0.8192	-0.0176	0.3377	0.0345	0.0995	0.4793	0.141	0.2001	101.1269	149.1177	209.5871
38	3.1807	-0.8505	-0.377	3.1666	-0.3399	0.746	0.2522	-0.1179	0.5548	-0.0078	-0.1156	-0.0071	-0.5265	0.4343	-0.1283	0.4249	-0.0926	0.0889	0.3913	0.0535	0.2955	94.6781	161.8477	206.7601
39	1.017	0.2694	-0.676	1.6831	-0.1214	1.74	0.1185	0.1024	-0.0551	-0.7877	-0.4427	0.2559	0.1866	0.0995	-0.0984	0.5353	0.0794	0.1288	0.3981	0.1952	0.0146	90.8702	145.562	193.0104
40	5.7279	-1.3192	1.4399	3.3528	-2.7069	3.4121	0.179	0.716	0.2002	-0.7489	-0.0857	0.2206	-0.4089	0.2356	0.104	0.5709	0.0186	-0.0296	0.3286	0.1016	0.2398	80.615	159.0099	200.4105
41	2.0973	0.5242	-1.5678	3.3789	0.1677	1.9844	0.0546	0.3068	0.2882	-0.2695	0.0285	0.3918	-0.6977	-0.0199	-0.1085	0.3704	0.0384	0.0515	0.2333	0.0939	0.3002	74.7119	163.5018	209.3467
42	1.6267	-0.5891	0.0347	2.1263	-0.1337	0.8483	0.1233	0.3982	0.1509	-0.351	-0.0922	0.4287	-0.4053	-0.4929	-0.0337	0.3198	0.0866	-0.0254	0.3625	0.1061	0.3244	66.9291	161.3802	210.8758

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESID 2:49 )
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESID 50:82 )
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESID 83:108 )
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESID 109:164 )
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESID 165:196 )
6	X-RAY DIFFRACTION	6	CHAIN A AND (RESID 197:261 )
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESID 262:335 )
8	X-RAY DIFFRACTION	8	CHAIN A AND (RESID 336:363 )
9	X-RAY DIFFRACTION	9	CHAIN A AND (RESID 364:472 )
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESID 2:137 )
11	X-RAY DIFFRACTION	11	CHAIN B AND (RESID 138:184 )
12	X-RAY DIFFRACTION	12	CHAIN B AND (RESID 185:244 )
13	X-RAY DIFFRACTION	13	CHAIN B AND (RESID 245:348 )
14	X-RAY DIFFRACTION	14	CHAIN B AND (RESID 349:472 )
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESID 2:49 )
16	X-RAY DIFFRACTION	16	CHAIN C AND (RESID 50:82 )
17	X-RAY DIFFRACTION	17	CHAIN C AND (RESID 83:149 )
18	X-RAY DIFFRACTION	18	CHAIN C AND (RESID 150:176 )
19	X-RAY DIFFRACTION	19	CHAIN C AND (RESID 177:215 )
20	X-RAY DIFFRACTION	20	CHAIN C AND (RESID 216:275 )
21	X-RAY DIFFRACTION	21	CHAIN C AND (RESID 276:348 )
22	X-RAY DIFFRACTION	22	CHAIN C AND (RESID 349:470 )
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESID 2:49 )
24	X-RAY DIFFRACTION	24	CHAIN D AND (RESID 50:82 )
25	X-RAY DIFFRACTION	25	CHAIN D AND (RESID 83:215 )
26	X-RAY DIFFRACTION	26	CHAIN D AND (RESID 216:269 )
27	X-RAY DIFFRACTION	27	CHAIN D AND (RESID 270:348 )
28	X-RAY DIFFRACTION	28	CHAIN D AND (RESID 349:470 )
29	X-RAY DIFFRACTION	29	CHAIN E AND (RESID 2:215 )
30	X-RAY DIFFRACTION	30	CHAIN E AND (RESID 216:269 )
31	X-RAY DIFFRACTION	31	CHAIN E AND (RESID 270:363 )
32	X-RAY DIFFRACTION	32	CHAIN E AND (RESID 364:472 )
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESID 2:49 )
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESID 50:82 )
35	X-RAY DIFFRACTION	35	CHAIN F AND (RESID 83:107 )
36	X-RAY DIFFRACTION	36	CHAIN F AND (RESID 108:164 )
37	X-RAY DIFFRACTION	37	CHAIN F AND (RESID 165:196 )
38	X-RAY DIFFRACTION	38	CHAIN F AND (RESID 197:233 )
39	X-RAY DIFFRACTION	39	CHAIN F AND (RESID 234:348 )
40	X-RAY DIFFRACTION	40	CHAIN F AND (RESID 349:373 )
41	X-RAY DIFFRACTION	41	CHAIN F AND (RESID 374:417 )
42	X-RAY DIFFRACTION	42	CHAIN F AND (RESID 418:470 )

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