PDB-3kh2: Crystal structure of the P1 bacteriophage Doc toxin (F68S) in com...

ID or keywords:

Entry

Database: PDB / ID: 3kh2

Title

Crystal structure of the P1 bacteriophage Doc toxin (F68S) in complex with the Phd antitoxin (L17M/V39A). Northeast Structural Genomics targets ER385-ER386

Components

Death on curing protein
Prevent host death protein

Keywords

TOXIN / antitoxin / STRUCTURAL GENOMICS / PSI-2 / NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) / Protein Structure Initiative

Function / homology

Function and homology information

killing by virus of host cell by post-segregational killing / symbiont-mediated suppression of host translation / toxin sequestering activity / DNA-binding transcription repressor activity / protein-DNA complex / regulation of translation / sequence-specific DNA binding / non-specific serine/threonine protein kinase / phosphorylation / protein serine kinase activity ...
Similarity search - Function

Biological species

Bacteriophage P1 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.71 Å

Authors

Arbing, M.A. / Kuzin, A.P. / Su, M. / Abashidze, M. / Verdon, G. / Liu, M. / Xiao, R. / Acton, T. / Inouye, M. / Montelione, G.T. ...

Citation

Journal: Structure / Year: 2010
Title: Crystal Structures of Phd-Doc, HigA, and YeeU Establish Multiple Evolutionary Links between Microbial Growth-Regulating Toxin-Antitoxin Systems.
Authors: Arbing, M.A. / Handelman, S.K. / Kuzin, A.P. / Verdon, G. / Wang, C. / Su, M. / Rothenbacher, F.P. / Abashidze, M. / Liu, M. / Hurley, J.M. / Xiao, R. / Acton, T. / Inouye, M. / Montelione, ...

History

Deposition	Oct 29, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 18, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 1, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Revision 1.3	Oct 13, 2021	Group: Advisory / Database references / Derived calculations Category: database_2 / pdbx_unobs_or_zero_occ_atoms ...database_2 / pdbx_unobs_or_zero_occ_atoms / struct_conn / 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_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Sep 6, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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
Revision 1.5	Nov 22, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3kh2.cif.gz	318.8 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3kh2_validation.pdf.gz	521.6 KB	Display	wwPDB validaton report
Full document	3kh2_full_validation.pdf.gz	528.4 KB	Display
Data in XML	3kh2_validation.xml.gz	28.7 KB	Display
Data in CIF	3kh2_validation.cif.gz	40.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kh/3kh2 ftp://data.pdbj.org/pub/pdb/validation_reports/kh/3kh2	HTTPS FTP

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Related structure data

Related structure data	2h28C 2ictC 2inwC 3dd7S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6wdz-d 5ffx-1 5emo-d 4z45-d 4a1h-d 1xq7-d 5z5a-d 5elt-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: ER386 TargetDB: ER385

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Death on curing protein

B: Death on curing protein

C: Death on curing protein

D: Death on curing protein

E: Prevent host death protein

F: Prevent host death protein

G: Prevent host death protein

H: Prevent host death protein

hetero molecules

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

1

A: Death on curing protein

B: Death on curing protein

E: Prevent host death protein

F: Prevent host death protein

hetero molecules

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

2

C: Death on curing protein

D: Death on curing protein

G: Prevent host death protein

H: Prevent host death protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	95.899, 111.277, 118.747
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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:

Refine code: 6

Dom-ID	Component-ID	Ens-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	1	MSE	MSE	GLY	GLY	A	A	1 - 123	1 - 123
2	1	1	MSE	MSE	GLY	GLY	B	B	1 - 123	1 - 123
3	1	1	MSE	MSE	GLY	GLY	C	C	1 - 123	1 - 123
4	1	1	MSE	MSE	GLY	GLY	D	D	1 - 123	1 - 123
1	1	2	GLN	GLN	THR	THR	E	E	2 - 29	2 - 29
2	1	2	GLN	GLN	THR	THR	F	F	2 - 29	2 - 29
3	1	2	GLN	GLN	THR	THR	G	G	2 - 29	2 - 29
4	1	2	GLN	GLN	THR	THR	H	H	2 - 29	2 - 29
1	2	2	VAL	VAL	ASN	ASN	E	E	37 - 72	37 - 72
2	2	2	VAL	VAL	ASN	ASN	F	F	37 - 72	37 - 72
3	2	2	VAL	VAL	ASN	ASN	G	G	37 - 72	37 - 72
4	2	2	VAL	VAL	ASN	ASN	H	H	37 - 72	37 - 72

NCS ensembles :

ID
1
2

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Protein , 2 types, 8 molecules ABCDEFGH

#1: Protein	Death on curing protein Mass: 14708.098 Da / Num. of mol.: 4 / Mutation: F68S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacteriophage P1 (virus) / Gene: doc / Plasmid: pET21c / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)+ MAGIC / References: UniProt: Q06259
#2: Protein	Prevent host death protein Mass: 8226.850 Da / Num. of mol.: 4 / Mutation: L17M, V39A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacteriophage P1 (virus) / Gene: phd / Plasmid: pET21c / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)+ MAGIC / References: UniProt: Q06253

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Non-polymers , 5 types, 103 molecules

#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-HED / 2-HYDROXYETHYL DISULFIDE Mass: 154.251 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₂S₂
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 93 / 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: 3.45 Å³/Da / Density % sol: 64.34 %
Crystal grow	Temperature: 294 K / pH: 6.5 Details: 2250 mM NaCl, 100 mM NaH2PO4, 100 mM K2HPO4, 3% ethanol, 100 mM MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.0083
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 9, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0083 Å / Relative weight: 1
Reflection	Resolution: 2.7→40 Å / Num. obs: 32176 / % possible obs: 91.2 % / Redundancy: 8.2 % / R_merge(I) obs: 0.138 / Net I/σ(I): 8.5
Reflection shell	Resolution: 2.7→2.75 Å / Redundancy: 7.1 % / % possible all: 94.4

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

R_factor: 38.8 / Cor.coef. F_o:F_c: 59.17

	Highest resolution	Lowest resolution
Rotation	4 Å	15 Å
Translation	4 Å	15 Å

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
COMO	1.2	phasing
REFMAC		refinement
PDB_EXTRACT	3.005	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3DD7

3dd7

Resolution: 2.71→30 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.89 / Occupancy max: 1 / Occupancy min: 0 / SU B: 27.518 / SU ML: 0.252 / Cross valid method: THROUGHOUT / ESU R: 0.631 / ESU R Free: 0.341 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.267	1583	4.9 %	RANDOM
R_work	0.217	-	-	-
obs	0.219	30521	90.9 %	-

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: 55.741 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.13 Å²	0 Å²	0 Å²
2-	-	1.62 Å²	0 Å²
3-	-	-	0.51 Å²

Refinement step

Cycle: LAST / Resolution: 2.71→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5984	0	55	93	6132

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	6128
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	4148
X-RAY DIFFRACTION	r_angle_refined_deg	0.91	1.967	8285
X-RAY DIFFRACTION	r_angle_other_deg	1.303	3	10019
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.379	5	782
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.705	23.356	292
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.879	15	1025
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.025	15	65
X-RAY DIFFRACTION	r_chiral_restr	0.047	0.2	954
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	6935
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1282
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	0.326	1.5	3889
X-RAY DIFFRACTION	r_mcbond_other	0.041	1.5	1592
X-RAY DIFFRACTION	r_mcangle_it	0.618	2	6217
X-RAY DIFFRACTION	r_scbond_it	0.835	3	2239
X-RAY DIFFRACTION	r_scangle_it	1.481	4.5	2064
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	1573	medium positional	0.49	0.5
1	1	B	1573	medium positional	0.39	0.5
1	1	C	1573	medium positional	0.42	0.5
1	1	D	1573	medium positional	0.39	0.5
2	2	A	811	medium positional	0.31	0.5
2	2	B	811	medium positional	0.42	0.5
2	2	C	811	medium positional	0.32	0.5
2	2	D	811	medium positional	0.36	0.5
1	1	A	1573	medium thermal	0.29	2
1	1	B	1573	medium thermal	0.27	2
1	1	C	1573	medium thermal	0.3	2
1	1	D	1573	medium thermal	0.26	2
2	2	A	811	medium thermal	0.18	2
2	2	B	811	medium thermal	0.12	2
2	2	C	811	medium thermal	0.27	2
2	2	D	811	medium thermal	0.17	2

LS refinement shell

Resolution: 2.71→2.78 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.376	115	-
R_work	0.338	2158	-
obs	-	-	89.03 %

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	4.6459	-0.8897	-2.3604	3.6174	-0.2284	6.9777	-0.3159	-0.203	-0.1864	0.4994	0.3114	0.0065	0.3325	-0.1566	0.0045	0.2588	-0.0226	-0.0334	0.2155	-0.0393	0.2547	40.6518	4.5911	44.3617
2	1.3999	0.5175	-0.2897	3.899	-0.0986	3.8109	0.0102	0.4186	0.023	-0.5019	-0.0141	-0.8159	0.2788	0.7133	0.0039	0.301	0.009	0.0819	0.3644	-0.011	0.3358	48.6872	7.912	30.85
3	2.4879	0.0766	-0.0926	1.4748	-0.1871	4.3618	-0.1514	-0.1821	0.0661	0.2052	0.2073	-0.0561	-0.039	0.0897	-0.0559	0.1763	-0.0033	-0.0106	0.1551	0.0018	0.2076	43.682	11.9731	52.3603
4	2.6858	-0.6569	-0.9105	3.9603	-0.3907	2.4361	0.0043	0.0781	0.0601	-0.1657	0.0878	0.0041	-0.0725	-0.0894	-0.0921	0.1561	-0.0024	-0.044	0.2192	-0.0318	0.1819	40.8496	14.3882	41.4539
5	4.4624	1.4212	-0.2696	2.6809	-0.7138	1.9118	0.0656	0.1244	0.4958	-0.2434	0.031	0.1881	-0.3702	-0.1909	-0.0966	0.1816	0.063	-0.0268	0.1989	-0.0124	0.263	38.9048	24.5215	39.8081
6	1.6268	0.5742	0.9239	5.1668	4.6449	4.2951	-0.0344	0.2201	0.6216	-0.0389	-0.0117	-0.0792	-0.0439	0.0821	0.0461	0.1298	0.0514	-0.008	0.2569	0.0081	0.3762	28.196	22.9617	41.6899
7	3.9081	-2.7272	-0.4763	9.2706	-0.8822	2.857	0.0906	0.1429	0.143	0.0145	-0.1309	-0.0157	-0.1042	-0.0869	0.0403	0.2304	-0.0443	-0.0361	0.221	-0.0437	0.1932	28.1797	-15.1667	21.9227
8	5.7431	1.1854	-1.0544	6.4054	-1.7428	1.0281	0.2216	0.5005	0.6382	-0.4246	0.0226	0.9043	-0.1913	-0.3342	-0.2442	0.3691	0.1147	-0.0588	0.3579	-0.0455	0.3845	20.9075	-8.3435	16.3824
9	8.4154	6.952	0.6887	7.282	0.8158	0.0963	0.0435	-0.6401	0.0599	-0.2253	-0.1609	0.7167	-0.0434	-0.0032	0.1173	0.256	0.0285	-0.0746	0.3925	0.0221	0.3999	21.9011	-23.5519	19.7533
10	7.7348	5.747	-0.9759	5.1469	0.5196	1.8976	-0.2145	0.1155	-0.2432	-0.1592	0.1071	-0.156	0.0306	0.0094	0.1075	0.1827	0.0228	-0.0081	0.2375	-0.001	0.2354	34.8644	-31.6392	16.9005
11	2.6761	-1.0788	-0.1425	3.5714	0.1299	3.5149	0.1114	0.3583	0.1649	-0.4967	-0.1505	0.1273	-0.2997	-0.1232	0.0391	0.2329	-0.0053	-0.0374	0.2088	-0.0072	0.2025	33.3733	-18.5388	10.6813
12	7.5899	3.1263	-1.1371	2.588	-1.9947	8.2077	0.471	0.0073	-0.0179	-0.0367	-0.2094	0.0612	0.3984	1.0662	-0.2616	0.4145	-0.0442	0.0615	0.3456	-0.0719	0.2764	46.6286	-19.8096	9.027
13	2.3743	0.4834	-1.0107	7.899	-0.4532	3.813	0.021	-0.2687	0.3824	0.0354	0.0229	-0.2313	-0.1856	0.1366	-0.044	0.3235	0.0633	-0.1193	0.2851	-0.0169	0.4029	-26.6656	-4.1128	-24.7266
14	14.1552	13.2463	-4.6272	13.8344	-4.2691	1.597	-0.9512	1.2753	0.3492	-1.4894	0.976	-0.3317	0.0494	-0.3914	-0.0248	1.1091	0.0182	0.0002	0.5162	0.0625	0.7189	-14.2252	-1.5347	-26.5245
15	3.6398	2.8728	-1.7883	7.294	-2.9836	1.8401	-0.0037	0.1701	0.158	0.4261	-0.0189	0.0014	-0.3239	-0.0687	0.0226	0.2368	0.0088	-0.0125	0.2397	-0.0179	0.25	-23.7663	-18.3019	-19.9583
16	6.1755	2.6269	-2.0549	1.9496	-1.6602	3.6356	0.0668	-0.3111	0.2468	0.2937	-0.0481	0.2036	-0.0607	-0.2557	-0.0187	0.3199	0.0614	0.0637	0.2546	-0.0671	0.3303	-29.6442	-15.1591	-13.1853
17	2.339	-0.6591	-2.033	3.8491	0.6091	3.2921	-0.0784	-0.169	0.7007	0.2743	0.0822	0.1388	-0.1465	0.0388	-0.0038	0.3071	0.1033	-0.1113	0.2416	-0.0234	0.5148	-28.9882	-4.8735	-17.6461
18	3.9014	2.0475	-0.3717	1.9396	-1.1188	1.0665	-0.0494	-0.2954	0.3109	0.348	0.0355	0.1725	-0.3164	-0.1054	0.0139	0.4632	0.1587	-0.047	0.3839	-0.1114	0.4345	-30.1089	-6.028	-5.7902
19	8.15	0.4745	3.9967	4.8851	-1.7742	8.6143	-0.0151	0.0382	-0.0046	-0.0006	-0.0523	-0.1187	-0.1087	0.0755	0.0674	0.2435	0.0607	0.0664	0.2116	-0.0309	0.2475	-3.027	-9.5699	14.3072
20	11.2841	-3.7974	-0.2969	2.1682	1.4728	2.6433	-0.0472	-0.465	-0.2598	0.0273	0.1197	-0.1808	-0.1326	0.2981	-0.0725	0.3991	0.0303	-0.0934	0.4255	0.133	0.3979	3.4328	-16.1566	24.2398
21	5.5748	0.5127	3.6721	2.1398	0.6145	7.9909	-0.0788	-0.3378	0.2128	0.3339	0.0603	-0.3238	-0.2181	0.3451	0.0185	0.208	0.0074	0.0155	0.1971	-0.0021	0.2107	4.9434	-10.3561	8.0215
22	5.5193	1.1085	4.0026	0.8462	-0.2109	11.1695	0.0196	-0.1378	-0.0711	0.1616	0.0645	-0.0519	0.1605	-0.2853	-0.0841	0.1989	-0.012	0.0379	0.2078	0.0202	0.223	-4.023	-13.5567	-2.9734
23	4.1613	1.1287	1.4222	3.981	-0.0868	4.7203	0.1347	-0.0794	-0.176	-0.0077	0.0201	-0.1466	0.6853	0.0938	-0.1548	0.2451	0.0489	0.0915	0.1916	-0.0068	0.1854	-3.4489	-18.3626	6.2866
24	4.2609	1.1178	0.7672	3.0392	-0.3303	1.7425	-0.0386	-0.1571	-0.3173	-0.0065	0.0183	0.2483	0.4723	-0.3051	0.0202	0.2787	-0.0003	0.0821	0.2297	0.0094	0.2105	-10.8467	-22.6983	10.526
25	1.2131	-1.2165	0.0624	7.6185	1.0059	0.1926	0.1473	-0.5175	-0.3826	0.604	-0.1266	0.4895	0.2363	-0.1228	-0.0207	1.1493	-0.2482	-0.1402	0.9718	0.1076	0.4431	29.1198	-26.0355	49.8441
26	6.0977	-9.0181	-0.1061	13.3909	0.1497	0.0034	0.3	0.0341	0.4644	-0.441	-0.2759	-0.7388	0.0043	0.0304	-0.0241	1.1476	-0.1108	-0.072	0.9153	0.1405	0.6396	37.5625	-23.7669	40.8425
27	5.4817	-0.851	-4.8549	4.0444	-1.2338	9.6548	0.1674	-0.7332	-0.7069	0.8898	0.2729	0.9408	1.153	-0.6294	-0.4403	1.18	-0.5394	0.1616	0.6532	0.0942	0.7234	22.7499	-19.7968	47.8664
28	4.0509	1.9127	-3.4635	7.0502	-4.1693	7.854	0.2245	-0.2892	-0.228	1.209	-0.3398	-0.0818	0.9296	-0.0396	0.1153	0.8793	-0.1903	-0.0415	0.337	0.0365	0.3409	33.1804	-13.3369	42.457
29	6.4184	1.642	-0.6297	12.5678	-4.3721	5.3641	-0.0266	-0.3661	-0.5068	-0.2411	-0.0755	-0.4804	0.5607	0.0615	0.1021	0.2408	-0.0156	-0.0277	0.3022	-0.0585	0.2826	37.469	-0.2968	34.9483
30	2.3747	0.2441	-1.0539	9.1808	-3.9359	2.0737	0.0485	0.3508	0.0129	-0.5408	-0.0498	0.0136	0.169	-0.1012	0.0013	0.3344	0.023	-0.0609	0.443	0.0196	0.1757	37.0084	13.2645	28.81
31	4.4611	2.8012	-7.4682	1.7698	-4.6944	12.5103	0.1421	-0.0442	0.1251	0.0322	0.0053	0.0336	-0.2367	0.0761	-0.1474	0.5379	-0.0645	0.0433	0.4152	-0.0025	0.4507	46.2717	21.9103	28.432
32	12.4437	7.4839	3.6961	5.0197	0.2647	8.9279	-0.2524	-0.1647	-0.6518	0.0222	-0.0333	-0.5114	-0.153	-0.0056	0.2857	1.1701	-0.0062	-0.1434	0.7103	0.2006	0.1333	35.6936	-17.8276	56.9551
33	35.3126	-11.9227	-8.8825	5.4624	0.7975	12.809	-0.4088	-0.8386	-0.6055	0.0089	-0.0152	1.04	0.3841	0.3881	0.424	0.5709	-0.053	0.0465	0.6529	-0.1237	0.8699	26.8526	-10.6855	52.8867
34	6.9203	-5.3721	0.9848	7.6259	0.1688	2.5058	-0.0929	-0.119	-0.2302	0.4626	-0.0616	-0.1098	0.1834	0.2026	0.1545	0.602	-0.0759	-0.0536	0.5301	0.006	0.4824	40.2581	-15.8712	50.1858
35	6.8876	-1.3946	1.508	4.5446	-1.4457	3.6724	-0.042	0.1869	-0.6473	0.4722	-0.041	0.0272	0.5017	0.2909	0.0829	0.5207	-0.0494	-0.0148	0.4463	-0.0048	0.3444	34.4418	-14.4061	44.6566
36	2.6749	-3.317	0.3523	4.2019	-1.0111	5.5763	0.0003	0.2396	-0.2655	-0.0644	-0.358	0.2594	0.2611	-0.3848	0.3577	0.3513	-0.0602	0.0294	0.4874	0.0316	0.3215	29.9626	-9.2081	38.4388
37	4.8978	-1.1534	-1.7055	1.3987	2.4095	4.174	0.1285	-0.1641	0.2063	-0.2957	-0.0068	-0.0611	-0.5312	-0.0145	-0.1218	0.284	0.0069	-0.0131	0.2239	-0.0219	0.3443	34.4277	-7.9851	23.0411
38	4.0414	-2.704	2.9718	7.9075	-3.0861	4.508	0.1758	0.295	0.0455	-0.8124	-0.0439	0.4507	-0.302	-0.0196	-0.1319	0.5293	-0.0583	-0.0209	0.3641	0.0745	0.3526	31.4799	-6.4209	5.9153
39	18.3752	-20.1521	-14.083	22.8853	11.7283	28.7862	0.8841	1.4238	0.5103	-0.9236	0.2667	-0.513	0.079	-9.4285	-1.1508	0.8638	-0.0063	-0.8727	4.0558	0.1468	0.983	-47.5808	-14.8252	-52.6533
40	4.7287	7.1081	1.6045	16.9954	2.1776	0.5978	0.0746	-0.3039	-0.6659	-0.1557	0.1254	-0.1749	0.1569	-0.059	-0.2	0.7949	0.0303	-0.0518	0.6507	0.0035	0.62	-39.5958	-17.128	-56.3545
41	6.456	4.6001	-3.105	4.9827	-0.4522	5.0807	-0.0127	0.1626	-0.7425	-0.0855	-0.2192	0.0046	0.2061	-0.2942	0.2319	0.5715	0.0513	-0.1855	0.5077	0.0798	0.6674	-45.1415	-13.277	-49.4411
42	0.5468	1.108	0.9047	6.8695	1.742	2.3038	-0.1104	-0.1151	-0.0224	-0.2625	-0.0227	0.6248	0.4684	-0.2026	0.133	0.6112	0.0057	-0.03	0.4724	0.0493	0.5329	-42.7921	-12.3883	-45.0698
43	0.4765	0.364	1.8227	6.9665	0.5841	7.0753	0.0814	0.1429	-0.0374	-0.3188	0.0037	-0.3514	0.3346	0.6032	-0.0851	0.3537	0.0391	-0.0223	0.4864	0.0369	0.4714	-31.6549	-6.9667	-42.3027
44	1.2325	0.6867	0.6103	0.9335	1.5918	7.1801	0.0591	-0.0622	0.2204	0.0121	-0.0573	-0.0004	-0.2889	-0.156	-0.0018	0.321	0.0998	-0.074	0.3167	0.0213	0.4184	-33.5743	0.8641	-26.4203
45	2.0182	2.092	-0.5578	9.4355	-0.2307	3.1417	-0.0604	-0.0726	0.164	0.2381	0.0796	-0.2341	-0.5314	0.3294	-0.0192	0.4607	0.0356	-0.0268	0.3795	-0.0284	0.416	-23.8117	6.0503	-12.0154
46	13.0036	2.3174	3.2468	19.2702	-0.5713	0.8812	-0.5427	0.4069	1.5423	-0.2518	0.1685	0.8155	-0.1231	0.0944	0.3742	0.5717	0.2472	0.0434	0.4664	0.0892	0.7943	-16.7697	21.9018	13.0984
47	16.0858	-14.0794	-2.244	12.3371	1.9526	0.3227	-0.1739	-0.0559	-0.2097	0.1875	0.1563	0.1936	-0.0001	-0.0822	0.0176	0.5737	0.1413	0.2944	0.862	0.1468	0.6012	-9.7676	25.8457	10.6261
48	18.0905	10.1758	13.1759	8.446	11.1106	14.6289	0.1561	0.2196	-0.0999	-0.6054	0.2302	-0.2836	-0.7649	0.3271	-0.3863	0.9511	0.0546	0.0096	0.4869	0.0753	0.8815	-3.9269	20.7866	20.2598
49	3.5931	-1.9093	0.6105	7.4293	-3.0122	2.2688	0.1927	0.312	0.2542	-0.4161	0.1459	0.459	-0.1799	-0.1687	-0.3386	0.6032	0.1299	0.1142	0.5578	0.0075	0.4896	-17.927	16.7651	11.752
50	1.8227	-2.1164	0.0849	8.4349	-2.198	1.4755	0.0902	0.3392	0.5354	-0.1837	-0.0986	-0.2599	-0.4867	-0.0577	0.0084	0.4837	0.0046	0.051	0.4618	-0.051	0.3911	-7.6813	7.2211	18.6726
51	3.5579	3.7169	-1.5877	7.0756	1.1384	4.4073	0.2103	-0.1314	0.2248	1.1367	-0.2549	-0.0795	0.2921	-0.8056	0.0445	0.4891	0.1996	-0.1479	0.5158	-0.2273	0.2885	-10.1436	-13.7256	22.0674
52	3.9498	-1.3296	3.7359	5.2506	-1.0332	4.3736	0.2189	0.0282	-0.3124	0.2704	-0.0058	-0.5484	0.5853	0.2501	-0.2131	0.4311	-0.012	0.057	0.3886	0.0914	0.3385	-3.1269	-26.8541	21.898

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 11
2	X-RAY DIFFRACTION	2	A	12 - 27
3	X-RAY DIFFRACTION	3	A	28 - 50
4	X-RAY DIFFRACTION	4	A	51 - 90
5	X-RAY DIFFRACTION	5	A	91 - 118
6	X-RAY DIFFRACTION	6	A	119 - 124
7	X-RAY DIFFRACTION	7	B	1 - 18
8	X-RAY DIFFRACTION	8	B	19 - 29
9	X-RAY DIFFRACTION	9	B	30 - 37
10	X-RAY DIFFRACTION	10	B	38 - 53
11	X-RAY DIFFRACTION	11	B	54 - 119
12	X-RAY DIFFRACTION	12	B	120 - 124
13	X-RAY DIFFRACTION	13	C	1 - 22
14	X-RAY DIFFRACTION	14	C	23 - 28
15	X-RAY DIFFRACTION	15	C	29 - 45
16	X-RAY DIFFRACTION	16	C	46 - 65
17	X-RAY DIFFRACTION	17	C	66 - 92
18	X-RAY DIFFRACTION	18	C	93 - 123
19	X-RAY DIFFRACTION	19	D	1 - 18
20	X-RAY DIFFRACTION	20	D	19 - 26
21	X-RAY DIFFRACTION	21	D	27 - 37
22	X-RAY DIFFRACTION	22	D	38 - 45
23	X-RAY DIFFRACTION	23	D	46 - 73
24	X-RAY DIFFRACTION	24	D	74 - 123
25	X-RAY DIFFRACTION	25	E	2 - 16
26	X-RAY DIFFRACTION	26	E	17 - 25
27	X-RAY DIFFRACTION	27	E	26 - 32
28	X-RAY DIFFRACTION	28	E	33 - 47
29	X-RAY DIFFRACTION	29	E	48 - 56
30	X-RAY DIFFRACTION	30	E	57 - 68
31	X-RAY DIFFRACTION	31	E	69 - 73
32	X-RAY DIFFRACTION	32	F	2 - 16
33	X-RAY DIFFRACTION	33	F	17 - 21
34	X-RAY DIFFRACTION	34	F	22 - 33
35	X-RAY DIFFRACTION	35	F	34 - 42
36	X-RAY DIFFRACTION	36	F	43 - 47
37	X-RAY DIFFRACTION	37	F	48 - 63
38	X-RAY DIFFRACTION	38	F	64 - 73
39	X-RAY DIFFRACTION	39	G	2 - 6
40	X-RAY DIFFRACTION	40	G	7 - 20
41	X-RAY DIFFRACTION	41	G	21 - 33
42	X-RAY DIFFRACTION	42	G	34 - 40
43	X-RAY DIFFRACTION	43	G	41 - 46
44	X-RAY DIFFRACTION	44	G	47 - 65
45	X-RAY DIFFRACTION	45	G	66 - 73
46	X-RAY DIFFRACTION	46	H	2 - 6
47	X-RAY DIFFRACTION	47	H	7 - 16
48	X-RAY DIFFRACTION	48	H	17 - 22
49	X-RAY DIFFRACTION	49	H	23 - 34
50	X-RAY DIFFRACTION	50	H	35 - 51
51	X-RAY DIFFRACTION	51	H	52 - 65
52	X-RAY DIFFRACTION	52	H	66 - 73

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