PDB-4fxe: Crystal structure of the intact E. coli RelBE toxin-antitoxin complex

ID or keywords:

Entry

Database: PDB / ID: 4fxe

Title

Crystal structure of the intact E. coli RelBE toxin-antitoxin complex

Components

Antitoxin RelB
mRNA interferase RelE

Keywords

TOXIN/TOXIN INHIBITOR / toxin/antitoxin system / toxin / nuclease / translational control / stress response / RelB / RelE / Ribosome / TOXIN-TOXIN INHIBITOR complex

Function / homology

Function and homology information

toxin sequestering activity / toxin-antitoxin complex / single-species biofilm formation / regulation of growth / DNA-binding transcription repressor activity / mRNA catabolic process / RNA endonuclease activity / cellular response to amino acid starvation / protein-DNA complex / ribosome binding ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MIRAS / Resolution: 2.7503 Å

Authors

Brodersen, D.E. / Boggild, A. / Sofos, N.

Citation

Journal: Structure / Year: 2012
Title: The crystal structure of the intact E. coli RelBE toxin-antitoxin complex provides the structural basis for conditional cooperativity.
Authors: Boggild, A. / Sofos, N. / Andersen, K.R. / Feddersen, A. / Easter, A.D. / Passmore, L.A. / Brodersen, D.E.

History

Deposition	Jul 3, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 29, 2012	Provider: repository / Type: Initial release
Revision 1.1	Dec 26, 2012	Group: Database references
Revision 1.2	Mar 7, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _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	4fxe.cif.gz	195 KB	Display	PDBx/mmCIF format
PDB format	pdb4fxe.ent.gz	159.3 KB	Display	PDB format
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Validation report

Summary document	4fxe_validation.pdf.gz	487.2 KB	Display	wwPDB validaton report
Full document	4fxe_full_validation.pdf.gz	499.3 KB	Display
Data in XML	4fxe_validation.xml.gz	17 KB	Display
Data in CIF	4fxe_validation.cif.gz	22.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fx/4fxe ftp://data.pdbj.org/pub/pdb/validation_reports/fx/4fxe	HTTPS FTP

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Related structure data

Related structure data	4fxhC 4fxiC 2k29 2kc8 2kc9 C: citing same article (ref.)
Similar structure data	5j7d-d 1yd6-2 2hqh-5 1yf9-2 5mmh-d 1044 3efx-d 2j6p-d 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	#10 - Oct 2000 Ribosome similarity (1)

Deposited unit

A: Antitoxin RelB

B: Antitoxin RelB

C: Antitoxin RelB

D: mRNA interferase RelE

E: mRNA interferase RelE

F: mRNA interferase RelE

hetero molecules

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

1

A: Antitoxin RelB

B: Antitoxin RelB

C: Antitoxin RelB

D: mRNA interferase RelE

E: mRNA interferase RelE

F: mRNA interferase RelE

hetero molecules

A: Antitoxin RelB

B: Antitoxin RelB

C: Antitoxin RelB

D: mRNA interferase RelE

E: mRNA interferase RelE

F: mRNA interferase RelE

hetero molecules

defined by software
122 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	77.230, 77.230, 362.820
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	178
Space group name H-M	P6₁22

#1: Protein	Antitoxin RelB Mass: 9083.468 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: b1564, JW1556, relB / Plasmid: pSC2524HE / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0C079
#2: Protein	mRNA interferase RelE / Endoribonuclease RelE / Toxin RelE Mass: 11160.134 Da / Num. of mol.: 3 / Mutation: R81A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: b1563, JW1555, relE / Plasmid: pSC2524HE / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P0C077, Hydrolases; Acting on ester bonds
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 21 / 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: 2.57 Å³/Da / Density % sol: 52.17 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 1.8 M ammonium sulphate, 0.1 M Na-acetate, pH 4.6, vapor diffusion, sitting drop, temperature 277K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

MAX II

/ Beamline: I911-2 / Wavelength: 1.03911 Å

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Mar 29, 2011

Radiation

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

Radiation wavelength

Wavelength: 1.03911 Å / Relative weight: 1

Reflection

Number: 99870 / R_merge(I) obs: 0.171 / D res high: 3.5 Å / Num. obs: 15460 / % possible obs: 99.7

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	Num. obs	% possible obs (%)	ID	R_merge(I) obs
15.65	36.282	173	90.6	1	0.051
11.07	15.65	320	100	1	0.05
9.04	11.07	424	100	1	0.05
7.83	9.04	484	100	1	0.068
7	7.83	555	100	1	0.094
6.39	7	603	99.8	1	0.151
5.92	6.39	667	100	1	0.179
5.53	5.92	700	100	1	0.223
5.22	5.53	761	100	1	0.204
4.95	5.22	819	99.9	1	0.189
4.72	4.95	847	100	1	0.164
4.52	4.72	870	100	1	0.192
4.34	4.52	905	99.9	1	0.184
4.18	4.34	949	100	1	0.252
4.04	4.18	998	100	1	0.299
3.91	4.04	1020	100	1	0.398
3.8	3.91	1039	99.9	1	0.518
3.69	3.8	1071	100	1	0.551
3.59	3.69	1145	100	1	0.701
3.5	3.59	1110	97.5	1	0.927

Reflection

Resolution: 2.75→36.3 Å / Num. all: 17859 / Num. obs: 17822 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 12.9 % / B_iso Wilson estimate: 75.506 Å² / R_merge(I) obs: 0.064 / Net I/σ(I): 26.7

Reflection shell

R_merge(I) obs: 0.01 / Diffraction-ID: 1

Resolution (Å)	Highest resolution (Å)	Mean I/σ(I) obs	Num. measured obs	Num. unique obs	% possible all
2.75-2.82		2.65	16460	1249	99.6
2.82-2.9		3.3	16814	1242	99.9
2.9-2.98		4.69	16247	1215	99.9
2.98-3.07		6.31	15777	1177	99.9
3.07-3.18		9.19	15335	1143	99.9
3.18-3.29		12.4	14630	1104	99.9
3.29-3.41		16.21	14325	1070	99.8
3.41-3.55		20.99	13710	1041	100
3.55-3.71		27.3	13376	1007	100
3.71-3.89		31.78	12446	955	99.9
3.89-4.1		40.68	11919	919	100
4.1-4.35		46.38	11226	881	100
4.35-4.65		49.16	10448	819	100
4.65-5.02		52.93	9769	780	100
5.02-5.5		48.84	9231	735	100
5.5-6.15		46.45	8009	654	100
6.15-7.1		51.51	7370	604	100
7.1-8.7		62.48	6022	526	100
8.7-12.3		66.51	4603	431	99.8
	12.3	56.75	2371	270	92.2

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Phasing

Phasing

Method:

MIRAS

Phasing set

ID
1
2
3
4
5
6
7
8

Phasing MIR

Resolution: 2.71→38.65 Å / FOM acentric: 0.134 / FOM centric: 0.218 / Reflection acentric: 14244 / Reflection centric: 3954

Phasing MIR der

Native set-ID: 1 / Resolution: 2.71→38.65 Å

ID	Der set-ID	Power acentric	Power centric	Reflection acentric	Reflection centric
ISO_1	1	0	0	14135	3574
ISO_2	2	0.732	0.647	6232	1977
ISO_3	3	0.943	0.9	5619	1846
ISO_4	4	0	0	8267	2417
ISO_5	5	0	0	6384	2012
ISO_6	6	0	0	7074	2169
ISO_7	7	0	0	4864	1671
ISO_8	8	0	0	4374	1531

Phasing MIR der shell

Highest resolution (Å)	Lowest resolution (Å)	Der-ID	Power acentric	Power centric	Reflection acentric	Reflection centric
11.59	38.65	ISO_1	0	0	97	108
8.39	11.59	ISO_1	0	0	225	149
6.9	8.39	ISO_1	0	0	324	168
6	6.9	ISO_1	0	0	401	172
5.38	6	ISO_1	0	0	475	174
4.92	5.38	ISO_1	0	0	531	165
4.56	4.92	ISO_1	0	0	571	178
4.27	4.56	ISO_1	0	0	637	164
4.03	4.27	ISO_1	0	0	678	172
3.82	4.03	ISO_1	0	0	726	174
3.65	3.82	ISO_1	0	0	767	181
3.49	3.65	ISO_1	0	0	819	178
3.36	3.49	ISO_1	0	0	853	189
3.24	3.36	ISO_1	0	0	915	187
3.13	3.24	ISO_1	0	0	937	209
3.03	3.13	ISO_1	0	0	980	188
2.94	3.03	ISO_1	0	0	1011	209
2.86	2.94	ISO_1	0	0	1028	206
2.78	2.86	ISO_1	0	0	1094	189
2.71	2.78	ISO_1	0	0	1066	214
11.59	38.65	ISO_2	1.625	1.153	97	108
8.39	11.59	ISO_2	1.052	0.738	225	149
6.9	8.39	ISO_2	1.001	0.741	324	168
6	6.9	ISO_2	1.108	0.801	401	171
5.38	6	ISO_2	0.884	0.669	475	174
4.92	5.38	ISO_2	0.688	0.518	531	165
4.56	4.92	ISO_2	0.536	0.43	571	178
4.27	4.56	ISO_2	0.453	0.389	637	163
4.03	4.27	ISO_2	0.421	0.318	678	172
3.82	4.03	ISO_2	0.383	0.307	726	174
3.65	3.82	ISO_2	0.369	0.295	767	181
3.49	3.65	ISO_2	0.343	0.276	797	174
3.36	3.49	ISO_2	0.195	0	3	0
3.24	3.36	ISO_2	0	0	0	0
3.13	3.24	ISO_2	0	0	0	0
3.03	3.13	ISO_2	0	0	0	0
2.94	3.03	ISO_2	0	0	0	0
2.86	2.94	ISO_2	0	0	0	0
2.78	2.86	ISO_2	0	0	0	0
2.71	2.78	ISO_2	0	0	0	0
11.59	38.65	ISO_3	1.801	1.489	97	108
8.39	11.59	ISO_3	1.755	1.214	225	149
6.9	8.39	ISO_3	1.431	0.877	324	168
6	6.9	ISO_3	1.098	0.809	401	172
5.38	6	ISO_3	0.79	0.47	475	174
4.92	5.38	ISO_3	0.566	0.39	531	165
4.56	4.92	ISO_3	0.433	0.381	570	178
4.27	4.56	ISO_3	0.355	0.255	637	164
4.03	4.27	ISO_3	0.303	0.253	678	172
3.82	4.03	ISO_3	0.302	0.203	726	173
3.65	3.82	ISO_3	0.26	0.209	766	181
3.49	3.65	ISO_3	0.231	0.133	189	42
3.36	3.49	ISO_3	0	0	0	0
3.24	3.36	ISO_3	0	0	0	0
3.13	3.24	ISO_3	0	0	0	0
3.03	3.13	ISO_3	0	0	0	0
2.94	3.03	ISO_3	0	0	0	0
2.86	2.94	ISO_3	0	0	0	0
2.78	2.86	ISO_3	0	0	0	0
2.71	2.78	ISO_3	0	0	0	0
11.59	38.65	ISO_4	0	0	97	108
8.39	11.59	ISO_4	0	0	225	149
6.9	8.39	ISO_4	0	0	324	168
6	6.9	ISO_4	0	0	401	172
5.38	6	ISO_4	0	0	475	174
4.92	5.38	ISO_4	0	0	531	165
4.56	4.92	ISO_4	0	0	571	178
4.27	4.56	ISO_4	0	0	637	164
4.03	4.27	ISO_4	0	0	678	172
3.82	4.03	ISO_4	0	0	726	174
3.65	3.82	ISO_4	0	0	766	181
3.49	3.65	ISO_4	0	0	819	178
3.36	3.49	ISO_4	0	0	853	189
3.24	3.36	ISO_4	0	0	915	186
3.13	3.24	ISO_4	0	0	249	59
3.03	3.13	ISO_4	0	0	0	0
2.94	3.03	ISO_4	0	0	0	0
2.86	2.94	ISO_4	0	0	0	0
2.78	2.86	ISO_4	0	0	0	0
2.71	2.78	ISO_4	0	0	0	0
11.59	38.65	ISO_5	0	0	97	108
8.39	11.59	ISO_5	0	0	225	149
6.9	8.39	ISO_5	0	0	324	168
6	6.9	ISO_5	0	0	401	172
5.38	6	ISO_5	0	0	475	174
4.92	5.38	ISO_5	0	0	531	165
4.56	4.92	ISO_5	0	0	571	178
4.27	4.56	ISO_5	0	0	637	164
4.03	4.27	ISO_5	0	0	678	172
3.82	4.03	ISO_5	0	0	726	173
3.65	3.82	ISO_5	0	0	765	181
3.49	3.65	ISO_5	0	0	819	177
3.36	3.49	ISO_5	0	0	135	31
3.24	3.36	ISO_5	0	0	0	0
3.13	3.24	ISO_5	0	0	0	0
3.03	3.13	ISO_5	0	0	0	0
2.94	3.03	ISO_5	0	0	0	0
2.86	2.94	ISO_5	0	0	0	0
2.78	2.86	ISO_5	0	0	0	0
2.71	2.78	ISO_5	0	0	0	0
11.59	38.65	ISO_6	0	0	97	108
8.39	11.59	ISO_6	0	0	225	149
6.9	8.39	ISO_6	0	0	324	168
6	6.9	ISO_6	0	0	401	172
5.38	6	ISO_6	0	0	475	174
4.92	5.38	ISO_6	0	0	531	165
4.56	4.92	ISO_6	0	0	571	178
4.27	4.56	ISO_6	0	0	637	164
4.03	4.27	ISO_6	0	0	678	172
3.82	4.03	ISO_6	0	0	726	174
3.65	3.82	ISO_6	0	0	766	181
3.49	3.65	ISO_6	0	0	819	178
3.36	3.49	ISO_6	0	0	824	186
3.24	3.36	ISO_6	0	0	0	0
3.13	3.24	ISO_6	0	0	0	0
3.03	3.13	ISO_6	0	0	0	0
2.94	3.03	ISO_6	0	0	0	0
2.86	2.94	ISO_6	0	0	0	0
2.78	2.86	ISO_6	0	0	0	0
2.71	2.78	ISO_6	0	0	0	0
11.59	38.65	ISO_7	0	0	97	108
8.39	11.59	ISO_7	0	0	225	149
6.9	8.39	ISO_7	0	0	324	167
6	6.9	ISO_7	0	0	401	172
5.38	6	ISO_7	0	0	475	174
4.92	5.38	ISO_7	0	0	531	165
4.56	4.92	ISO_7	0	0	571	178
4.27	4.56	ISO_7	0	0	637	164
4.03	4.27	ISO_7	0	0	678	172
3.82	4.03	ISO_7	0	0	726	173
3.65	3.82	ISO_7	0	0	199	49
3.49	3.65	ISO_7	0	0	0	0
3.36	3.49	ISO_7	0	0	0	0
3.24	3.36	ISO_7	0	0	0	0
3.13	3.24	ISO_7	0	0	0	0
3.03	3.13	ISO_7	0	0	0	0
2.94	3.03	ISO_7	0	0	0	0
2.86	2.94	ISO_7	0	0	0	0
2.78	2.86	ISO_7	0	0	0	0
2.71	2.78	ISO_7	0	0	0	0
11.59	38.65	ISO_8	0	0	97	108
8.39	11.59	ISO_8	0	0	225	149
6.9	8.39	ISO_8	0	0	324	168
6	6.9	ISO_8	0	0	401	172
5.38	6	ISO_8	0	0	475	174
4.92	5.38	ISO_8	0	0	531	162
4.56	4.92	ISO_8	0	0	571	177
4.27	4.56	ISO_8	0	0	637	162
4.03	4.27	ISO_8	0	0	678	167
3.82	4.03	ISO_8	0	0	435	92
3.65	3.82	ISO_8	0	0	0	0
3.49	3.65	ISO_8	0	0	0	0
3.36	3.49	ISO_8	0	0	0	0
3.24	3.36	ISO_8	0	0	0	0
3.13	3.24	ISO_8	0	0	0	0
3.03	3.13	ISO_8	0	0	0	0
2.94	3.03	ISO_8	0	0	0	0
2.86	2.94	ISO_8	0	0	0	0
2.78	2.86	ISO_8	0	0	0	0
2.71	2.78	ISO_8	0	0	0	0

Phasing MIR shell

Resolution (Å)	FOM acentric	FOM centric	Reflection acentric	Reflection centric
11.59-38.65	0.878	0.713	107	184
8.39-11.59	0.777	0.667	228	177
6.9-8.39	0.662	0.536	332	206
6-6.9	0.52	0.478	406	203
5.38-6	0.44	0.403	483	202
4.92-5.38	0.371	0.357	548	190
4.56-4.92	0.335	0.32	582	204
4.27-4.56	0.259	0.302	650	189
4.03-4.27	0.216	0.231	689	198
3.82-4.03	0.158	0.194	730	195
3.65-3.82	0.129	0.149	778	200
3.49-3.65	0.084	0.105	823	194
3.36-3.49	0	0.001	856	195
3.24-3.36	0	0	915	202
3.13-3.24	0	0	938	209
3.03-3.13	0	0	980	188
2.94-3.03	0	0	1011	209
2.86-2.94	0	0	1028	206
2.78-2.86	0	0	1094	189
2.71-2.78	0	0	1066	214

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
SHARP		phasing
SOLOMON		phasing
PHENIX	1.8_1069	refinement
PDB_EXTRACT	3.11	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MIRAS / Resolution: 2.7503→34.527 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7663 / SU ML: 0.29 / σ(F): 1.34 / Phase error: 28.45

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2854	901	5.09 %	Random
R_work	0.2528	-	-	-
obs	0.2545	17714	99.89 %	-

Solvent computation

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

Displacement parameters

B_iso max: 252.2 Å² / B_iso mean: 111.2585 Å² / B_iso min: 43.03 Å²

Refinement step

Cycle: LAST / Resolution: 2.7503→34.527 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3491	0	15	21	3527

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	3546
X-RAY DIFFRACTION	f_angle_d	0.926	4758
X-RAY DIFFRACTION	f_chiral_restr	0.068	540
X-RAY DIFFRACTION	f_plane_restr	0.004	600
X-RAY DIFFRACTION	f_dihedral_angle_d	18.592	1413

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 6 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	Num. reflection obs
2.7503-2.9225	0.335	144	0.2969	2694	2838	2694
2.9225-3.148	0.3268	157	0.2824	2704	2861	2704
3.148-3.4645	0.3095	156	0.2576	2743	2899	2743
3.4645-3.9653	0.2743	141	0.242	2778	2919	2778
3.9653-4.9934	0.2661	128	0.2232	2859	2987	2859
4.9934-34.5293	0.2809	175	0.2677	3035	3210	3035

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	4.9597	0.8073	-0.413	3.9819	-0.0223	4.3531	-0.5134	0.3677	-0.5006	-0.4512	0.0747	-0.6369	0.4179	0.5138	0.3194	0.9072	-0.1152	0.0997	0.4583	0.0928	0.5876	-17.2171	-6.1652	-23.5547
2	2.0596	-2.5904	-3.3245	8.9584	-0.2794	8.1698	0.0796	-0.049	1.4975	-0.5798	0.4345	0.6338	-0.887	0.1499	-0.1139	0.9489	0.1504	-0.2097	1.0437	-0.0281	1.4298	-41.4515	17.6417	-10.4677
3	4.8253	1.434	0.7358	4.34	-0.1519	4.9167	-0.0866	1.0781	-0.5426	-1.5777	0.1303	-0.7644	1.4147	0.1006	0.1354	1.3755	-0.3147	0.1324	0.7327	-0.1188	0.6854	-20.1515	-10.922	-34.6178
4	2.3489	1.1689	-1.246	3.5438	-1.6176	5.4943	-0.0484	-0.0608	-0.2035	-0.4247	-0.0219	0.0947	1.0216	0.1281	0.1631	0.6709	-0.0949	0.0099	0.3688	0.0022	0.5364	-19.47	-5.3157	-19.435
5	3.3464	-0.7096	0.1784	4.093	-2.2801	7.4261	-0.7745	-0.0091	-0.5733	0.3784	0.3953	0.1833	1.1929	-0.0677	0.0346	1.0861	0.0543	0.0874	0.472	0.0228	0.5377	-21.631	-18.7373	12.6808
6	0.0175	0.0729	0.0363	1.1663	0.6228	0.3446	-0.4456	0.4983	-3.2099	0.8017	0.715	-0.0912	0.4183	0.3521	-0.2794	-1.5991	1.8455	1.6398	1.0267	0.0782	4.0728	-62.9901	0.3514	8.7861
7	2.786	-2.3766	1.048	2.0749	-0.6501	5.6504	-0.2544	1.1357	-0.2338	1.0634	0.8288	2.8597	-0.3996	-0.5045	-0.192	0.9367	-0.0164	0.2483	1.1783	0.2681	2.0836	-52.2466	10.5297	1.8022
8	2.025	6.0807	4.51	2.0203	3.4052	8.7077	-1.3894	1.6155	0.2821	0.4781	1.3217	1.1481	-1.0409	-0.2977	-0.0542	1.2405	0.1184	0.1002	0.7754	0.0586	0.6633	-37.2507	21.7043	3.8024
9	2.1376	2.4596	-0.8152	6.7323	1.2988	1.853	-0.0231	0.3716	1.0581	1.4753	0.3394	-0.1468	-1.4471	0.7464	-0.1815	1.6117	0.1574	-0.3159	0.6894	-0.0157	0.8161	-31.6641	27.9644	17.8491
10	3.4295	1.0319	0.9105	2.188	0.6787	0.2886	1.1769	0.3772	-0.343	-1.7536	1.0689	2.0668	0.3975	-0.4316	-0.6516	1.2728	0.198	-1.9961	1.0882	1.0864	3.2404	-54.786	18.7263	-15.622
11	0.2636	-0.1119	0.0396	0.0288	-0.0248	0.0106	0.1927	1.2045	-0.854	-1.2772	0.5261	1.9645	0.9028	-0.0587	-0.8586	2.8683	-0.429	-1.4711	1.6397	1.0502	2.5652	-53.0269	17.2458	-27.5721
12	0.5524	0.1704	0.0768	0.0304	0	-0.0218	0.4458	0.985	-1.4906	-1.5352	0.1435	1.7254	0.9625	-0.0861	-0.9591	2.6225	-0.1704	-1.5092	1.0871	0.4158	2.7846	-56.486	5.5441	-20.4537
13	5.5196	1.3636	0.7442	4.7751	0.8147	0.7842	0.8919	0.5097	-1.3955	-1.1827	0.3599	1.1288	1.0405	-0.2208	-1.1629	1.8321	-0.1897	-0.8187	1.1007	-0.0694	2.237	-44.9543	5.884	-15.7349
14	7.0032	0.728	-3.0643	1.8832	1.6176	3.4143	0.4731	1.2458	-0.6622	-2.0989	0.9772	1.4263	0.7193	0.2715	-1.1802	2.0854	0.4743	-0.5263	1.5857	-0.0244	1.6224	-44.0525	13.2983	-22.6205
15	3.7383	0.7079	1.2075	1.2006	0.6952	0.5681	0.4038	0.3349	-1.1455	-1.0374	0.5254	3.415	0.7475	-0.8662	-0.9801	1.3722	0.0804	-0.7047	1.1851	0.7119	3.0172	-52.713	12.0874	-12.1391
16	5.7808	2.0502	1.2411	6.5782	3.0488	4.8178	0.0285	0.4437	-0.717	-0.1597	0.2647	-1.0665	0.7877	0.9212	-0.168	0.7618	0.2518	0.1022	0.6292	0.0801	0.5258	-11.3003	-16.5352	11.0823
17	1.9996	0.4484	-2.0713	1.9866	1.033	2.0065	-0.4025	1.1032	1.6396	-1.683	-0.2125	1.3185	-0.9897	0.0719	0.5154	1.0995	-0.0279	-0.5409	0.6498	1.7381	-2.8394	-21.7445	-6.2348	1.8598
18	5.603	2.127	1.5063	6.8843	2.2256	4.7615	-0.2557	1.0316	-0.1184	-0.7302	-0.1732	-0.3246	0.5107	0.21	0.2679	0.7741	0.1086	0.0975	0.4841	0.0365	0.3663	-18.3856	-12.5242	8.361
19	-0.01	-0.015	0.0071	-0.0149	0.0123	-0.0035	-0.2609	1.6292	-1.0063	-1.1838	0.0447	0.1746	0.4455	-0.2669	0.2504	1.3363	0.0267	0.0382	1.4354	-0.2006	1.4562	-19.8456	-24.22	-2.0056
20	3.7443	-1.0744	0.2454	6.3543	-1.3709	4.7917	-1.343	-0.0625	0.8339	2.6553	1.0383	0.5107	-0.5474	-1.2946	0.2245	2.0704	0.6552	0.106	0.5768	-0.262	0.6371	-39.7366	23.9191	20.5758
21	2.002	0.9221	-6.014	9.9625	-4.4724	2.006	-0.8999	0.2511	-1.671	-0.0463	0.3026	1.0332	1.7023	-0.8051	0.5241	1.7977	-0.1305	-0.1455	0.7544	-0.1222	1.0621	-41.3745	9.3896	11.2448
22	2.0172	-3.1369	-0.4213	2.0888	-1.4618	9.2686	-0.4521	0.4182	0.3074	0.5323	0.1747	1.3523	-0.3028	-1.1205	-0.0565	1.3096	0.2558	0.2443	0.7236	-0.1471	1.1393	-43.758	16.3211	14.2088
23	4.4876	-1.5377	-0.0341	5.963	-1.7186	5.096	-0.3418	0.2115	0.0798	1.3419	0.1786	0.7539	-0.7943	-0.628	0.2143	1.1255	0.193	-0.0097	0.4389	-0.0241	0.5515	-36.6399	19.6414	14.8166

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 2:53)	A	2 - 53
2	X-RAY DIFFRACTION	2	(chain A and resid 54:69)	A	54 - 69
3	X-RAY DIFFRACTION	3	(chain B and resid 2:21)	B	2 - 21
4	X-RAY DIFFRACTION	4	(chain B and resid 22:54)	B	22 - 54
5	X-RAY DIFFRACTION	5	(chain B and resid 55:79)	B	55 - 79
6	X-RAY DIFFRACTION	6	(chain C and resid 33:42)	C	33 - 42
7	X-RAY DIFFRACTION	7	(chain C and resid 43:57)	C	43 - 57
8	X-RAY DIFFRACTION	8	(chain C and resid 58:66)	C	58 - 66
9	X-RAY DIFFRACTION	9	(chain C and resid 67:79)	C	67 - 79
10	X-RAY DIFFRACTION	10	(chain D and resid 3:14)	D	3 - 14
11	X-RAY DIFFRACTION	11	(chain D and resid 15:26)	D	15 - 26
12	X-RAY DIFFRACTION	12	(chain D and resid 27:38)	D	27 - 38
13	X-RAY DIFFRACTION	13	(chain D and resid 39:58)	D	39 - 58
14	X-RAY DIFFRACTION	14	(chain D and resid 59:63)	D	59 - 63
15	X-RAY DIFFRACTION	15	(chain D and resid 64:80)	D	64 - 80
16	X-RAY DIFFRACTION	16	(chain E and resid 2:39)	E	2 - 39
17	X-RAY DIFFRACTION	17	(chain E and resid 40:45)	E	40 - 45
18	X-RAY DIFFRACTION	18	(chain E and resid 46:77)	E	46 - 77
19	X-RAY DIFFRACTION	19	(chain E and resid 78:83)	E	78 - 83
20	X-RAY DIFFRACTION	20	(chain F and resid 2:39)	F	2 - 39
21	X-RAY DIFFRACTION	21	(chain F and resid 40:46)	F	40 - 46
22	X-RAY DIFFRACTION	22	(chain F and resid 47:58)	F	47 - 58
23	X-RAY DIFFRACTION	23	(chain F and resid 59:80)	F	59 - 80

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