PDB-4onx: 2.8 Angstrom Crystal Structure of Sensor Domain of Histidine Kina...

ID or keywords:

Entry

Database: PDB / ID: 4onx

Title

2.8 Angstrom Crystal Structure of Sensor Domain of Histidine Kinase from Clostridium perfringens.

Components

Sensor histidine kinase

Keywords

TRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / sensor histidine kinase

Function / homology

Function and homology information

histidine kinase / phosphorelay sensor kinase activity / membrane => GO:0016020 / metal ion binding / plasma membrane
Similarity search - Function

Biological species

Clostridium perfringens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.8 Å

Authors

Minasov, G. / Halavaty, A. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Kwon, K. / Shatsman, S. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: TO BE PUBLISHED
Title: 2.8 Angstrom Crystal Structure of Sensor Domain of Histidine Kinase from Clostridium perfringens.
Authors: Minasov, G. / Halavaty, A. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Kwon, K. / Shatsman, S. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Jan 29, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 5, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.2	Nov 20, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / 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 / _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_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_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_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.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_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_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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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/on/4onx ftp://data.pdbj.org/pub/pdb/validation_reports/on/4onx	HTTPS FTP

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Related structure data

Similar structure data	4z7h-d 3lj2-2 6eht-d 6xdd-d 3bep-d 3wfp-12 6w3c-1 4yzc-d 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: CSGID-IDP04540

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#190 - Oct 2015 Two-component Systems similarity (9) #183 - Mar 2015 Phototropin similarity (3)

Deposited unit

A: Sensor histidine kinase

B: Sensor histidine kinase

C: Sensor histidine kinase

D: Sensor histidine kinase

E: Sensor histidine kinase

F: Sensor histidine kinase

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	73.903, 82.739, 73.954
Angle α, β, γ (deg.)	90.00, 105.92, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-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	TYR	TYR	TYR	TYR	A	A	35 - 158	30 - 153
2	1	TYR	TYR	TYR	TYR	B	B	35 - 158	30 - 153
1	2	TYR	TYR	GLN	GLN	A	A	35 - 162	30 - 157
2	2	TYR	TYR	GLN	GLN	C	C	35 - 162	30 - 157
1	3	TYR	TYR	ASN	ASN	A	A	35 - 159	30 - 154
2	3	TYR	TYR	ASN	ASN	D	D	35 - 159	30 - 154
1	4	TYR	TYR	TYR	TYR	A	A	35 - 158	30 - 153
2	4	TYR	TYR	TYR	TYR	E	E	35 - 158	30 - 153
1	5	TYR	TYR	TYR	TYR	A	A	35 - 158	30 - 153
2	5	TYR	TYR	TYR	TYR	F	F	35 - 158	30 - 153
1	6	TYR	TYR	TYR	TYR	B	B	35 - 158	30 - 153
2	6	TYR	TYR	TYR	TYR	C	C	35 - 158	30 - 153
1	7	TYR	TYR	TYR	TYR	B	B	35 - 158	30 - 153
2	7	TYR	TYR	TYR	TYR	D	D	35 - 158	30 - 153
1	8	TYR	TYR	TYR	TYR	B	B	35 - 158	30 - 153
2	8	TYR	TYR	TYR	TYR	E	E	35 - 158	30 - 153
1	9	TYR	TYR	TYR	TYR	B	B	35 - 158	30 - 153
2	9	TYR	TYR	TYR	TYR	F	F	35 - 158	30 - 153
1	10	TYR	TYR	ASN	ASN	C	C	35 - 159	30 - 154
2	10	TYR	TYR	ASN	ASN	D	D	35 - 159	30 - 154
1	11	TYR	TYR	TYR	TYR	C	C	35 - 158	30 - 153
2	11	TYR	TYR	TYR	TYR	E	E	35 - 158	30 - 153
1	12	TYR	TYR	TYR	TYR	C	C	35 - 158	30 - 153
2	12	TYR	TYR	TYR	TYR	F	F	35 - 158	30 - 153
1	13	TYR	TYR	TYR	TYR	D	D	35 - 158	30 - 153
2	13	TYR	TYR	TYR	TYR	E	E	35 - 158	30 - 153
1	14	TYR	TYR	TYR	TYR	D	D	35 - 158	30 - 153
2	14	TYR	TYR	TYR	TYR	F	F	35 - 158	30 - 153
1	15	ASP	ASP	ASN	ASN	E	E	31 - 159	26 - 154
2	15	ASP	ASP	ASN	ASN	F	F	31 - 159	26 - 154

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

Details

Chains A, B, C, D, E, and F form a hexamer.

#1: Protein	Sensor histidine kinase Mass: 19119.326 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium perfringens (bacteria) / Strain: ATCC 13124 / Gene: CPF_0511 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q0TTS5, UniProt: A0A0H2YV09*PLUS
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 42 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 1.9 Å³/Da / Density % sol: 35.1 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.3 Details: Protein: 7.5 mG/mL, 0.25 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Trap96 (B9), 0.2M Ammonium sulfate, 4% (w/v) Sugar; Cryo: 1:1, screen : 50% Sucrose., VAPOR DIFFUSION, ...Details: Protein: 7.5 mG/mL, 0.25 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Trap96 (B9), 0.2M Ammonium sulfate, 4% (w/v) Sugar; Cryo: 1:1, screen : 50% Sucrose., VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal

Density Matthews: 1.9 Å³/Da / Density % sol: 35.1 %

Crystal grow

Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.3
Details: Protein: 7.5 mG/mL, 0.25 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Trap96 (B9), 0.2M Ammonium sulfate, 4% (w/v) Sugar; Cryo: 1:1, screen : 50% Sucrose., VAPOR DIFFUSION, ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 20, 2012 / Details: Beryllium lenses
Radiation	Monochromator: Diamond / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.8→30 Å / Num. all: 21394 / Num. obs: 21394 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 5.1 % / B_iso Wilson estimate: 82.5 Å² / R_merge(I) obs: 0.077 / R_sym value: 0.077 / Net I/σ(I): 31.7
Reflection shell	Resolution: 2.8→2.85 Å / Redundancy: 5.1 % / R_merge(I) obs: 0.612 / Mean I/σ(I) obs: 2.7 / Num. unique all: 1090 / R_sym value: 0.612 / % possible all: 100

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHENIX		model building
REFMAC	5.7.0032	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.8→29.51 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.928 / SU B: 34.048 / SU ML: 0.325
Isotropic thermal model: Thermal Factors Individually Isotropically Refined
Cross valid method: THROUGHOUT / ESU R Free: 0.399 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24984	1088	5.1 %	RANDOM
R_work	0.19726	-	-	-
all	0.19993	20178	-	-
obs	0.19993	20178	99.88 %	-

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: 95.512 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.83 Å²	-0 Å²	1.67 Å²
2-	-	-0.25 Å²	0 Å²
3-	-	-	0.52 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→29.51 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6231	0	31	42	6304

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	6404
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	5989
X-RAY DIFFRACTION	r_angle_refined_deg	1.506	1.969	8605
X-RAY DIFFRACTION	r_angle_other_deg	1.179	3	13809
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	2.346	5	765
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	22.553	25.468	331
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.194	15	1084
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.774	15	24
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	923
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	7247
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	1477
X-RAY DIFFRACTION	r_mcbond_it	3.924	3.892	3069
X-RAY DIFFRACTION	r_mcbond_other	3.925	3.892	3068
X-RAY DIFFRACTION	r_mcangle_it	5.998	5.824	3831
X-RAY DIFFRACTION	r_mcangle_other	5.998	5.824	3832
X-RAY DIFFRACTION	r_scbond_it	5.601	4.39	3335
X-RAY DIFFRACTION	r_scbond_other	5.459	4.369	3316
X-RAY DIFFRACTION	r_scangle_other	7.874	6.369	4745
X-RAY DIFFRACTION	r_long_range_B_refined	11.238	31.966	7383
X-RAY DIFFRACTION	r_long_range_B_other	11.237	31.895	7372

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	6696	0.14
1	2	B	6696	0.14
2	1	A	7159	0.11
2	2	C	7159	0.11
3	1	A	6707	0.14
3	2	D	6707	0.14
4	1	A	6580	0.15
4	2	E	6580	0.15
5	1	A	6532	0.15
5	2	F	6532	0.15
6	1	B	6730	0.13
6	2	C	6730	0.13
7	1	B	7035	0.1
7	2	D	7035	0.1
8	1	B	6532	0.15
8	2	E	6532	0.15
9	1	B	6684	0.12
9	2	F	6684	0.12
10	1	C	6840	0.14
10	2	D	6840	0.14
11	1	C	6592	0.15
11	2	E	6592	0.15
12	1	C	6606	0.15
12	2	F	6606	0.15
13	1	D	6453	0.16
13	2	E	6453	0.16
14	1	D	6680	0.13
14	2	F	6680	0.13
15	1	E	6736	0.16
15	2	F	6736	0.16

LS refinement shell

Resolution: 2.8→2.872 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.292	75	-
R_work	0.252	1496	-
obs	-	1496	100 %

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	27.2669	-13.4806	-8.0772	8.3414	3.3715	5.352	0.0475	-0.3926	0.3011	-0.5678	0.2872	0.1639	-0.7599	0.0265	-0.3347	0.5405	-0.0363	-0.1524	0.1122	0.0963	0.331	-8.9573	1.9607	-38.6996
2	10.6018	-3.468	0.1188	9.4534	1.3305	0.2582	-0.1021	0.3381	0.2097	0.0385	0.073	-0.4069	0.0872	0.0684	0.0291	0.3368	0.0622	0.0979	0.1201	0.0793	0.3574	8.5315	-10.9137	-37.8609
3	24.5508	-2.0152	2.3665	0.5024	-1.6501	8.9153	-0.1286	-0.4591	-0.305	-0.106	0.0706	0.1489	-0.2851	-0.1178	0.058	0.4646	-0.0641	-0.0424	0.1001	-0.0137	0.443	1.5554	1.458	-31.4131
4	4.4019	-1.8583	-4.2925	8.9566	2.7509	4.355	-0.1555	-0.3107	0.2582	-0.0948	0.4199	0.2516	0.051	0.2258	-0.2644	0.2727	0.103	-0.0458	0.2648	0.0253	0.3072	0.7039	-9.4894	-29.3475
5	9.5795	0.9863	-12.533	0.2635	-1.1431	19.9328	0.1768	0.1031	0.1479	-0.0019	0.0347	0.3134	-1.6465	-1.1747	-0.2114	0.7175	0.279	0.0934	0.6186	0.0054	0.7123	-9.2593	1.5257	-9.065
6	7.6062	-3.6239	5.6992	1.7665	-3.0502	14.7824	-0.2567	-0.3033	-0.1653	0.1731	0.1028	0.1654	0.3954	-1.1567	0.1539	0.4485	-0.1805	0.176	0.7395	0.0122	0.4757	-11.5273	-6.8306	-7.0853
7	5.7832	-6.7312	-11.8853	7.9189	13.9945	24.7463	-0.3983	0.4024	-0.2453	0.459	-0.3356	0.4101	0.8138	-0.6634	0.734	0.4324	-0.0568	-0.0287	0.5033	0.1099	0.6981	-12.7898	-3.1312	-31.0501
8	7.746	-4.2699	-5.2676	9.3252	4.6017	7.1741	-0.019	-0.0859	0.5442	0.1613	0.4149	-0.2229	0.152	-0.2258	-0.3959	0.1466	-0.0005	-0.1079	0.1253	0.0222	0.2056	-6.669	-7.0784	-35.9487
9	11.7376	8.7722	1.1237	20.6753	2.802	0.9633	-0.1074	-0.6499	-0.4144	0.5331	0.3106	0.1555	0.5293	0.3517	-0.2032	0.6547	0.1843	-0.0506	0.4675	0.0807	0.3241	0.6601	-11.6894	-2.0646
10	12.6895	0	-6.6678	7.6318	2.8649	11.3739	0.2103	-0.1879	0.3344	-0.0675	-0.2373	-0.4231	-1.0425	1.0733	0.027	0.4606	-0.0477	-0.0494	0.467	0.0764	0.3744	9.4917	6.4124	-7.577
11	22.2583	7.5526	5.5393	6.6035	6.6726	8.4676	-0.4695	0.515	-0.5175	-0.1713	0.3511	-0.1507	0.4018	0.5408	0.1184	0.5267	0.1811	0.0433	0.2598	0.0369	0.2985	7.3005	-8.8249	-12.8424
12	6.851	2.6652	4.4364	6.6336	2.6105	4.6474	-0.14	-0.1102	0.2528	0.102	0.2011	0.0191	-0.5298	0.4236	-0.0611	0.3863	0.0309	0.0587	0.3306	0.0453	0.2811	0.199	-0.7911	-13.9044
13	24.3282	9.1852	13.0689	19.6828	22.0532	25.0966	-0.5928	-1.1701	-1.092	1.2053	0.0774	0.6688	1.1931	-0.045	0.5154	0.4055	-0.0338	0.0816	0.3519	0.2163	0.4206	-9.8934	-13.4005	-28.2398
14	6.2965	-11.543	5.2909	21.2448	-8.3778	32.6828	0.0446	0.3175	-0.4914	-0.0466	-0.5256	0.8824	0.9471	0.0004	0.4809	0.2451	-0.086	-0.1858	0.2591	-0.1213	0.6105	-11.2085	-15.9666	-40.1592
15	0.1803	-0.0799	1.3819	2.9271	-0.8695	10.7473	-0.0082	-0.0545	0.0573	0.0338	-0.3175	0.559	0.1618	-0.4938	0.3257	0.223	-0.0599	-0.0459	0.5037	0.0777	0.4872	-13.506	-8.1558	-22.7633
16	4.0298	2.974	5.1487	14.9382	11.2711	11.0655	0.0434	-0.5818	-0.2364	-0.1899	0.305	-0.3952	-0.1396	-0.4257	-0.3484	0.3353	-0.0086	0.1383	0.3766	-0.0266	0.2019	-1.5965	-1.5893	-3.3576
17	8.0077	-9.16	-8.5177	18.1437	14.6204	18.0752	0.1107	0.3078	-0.3905	-0.7555	0.3756	0.1085	0.1301	0.3681	-0.4862	0.4288	-0.0661	-0.1099	0.1263	-0.0294	0.235	12.4523	-3.039	-54.8035
18	7.3535	6.197	3.9393	22.341	9.3073	4.4115	0.0748	-0.1848	0.5339	0.7918	-0.2578	0.6973	0.0172	-0.3149	0.1829	0.5318	0.1493	0.2005	0.2976	0.0801	0.4327	6.2172	11.3649	-39.7893
19	3.6671	-1.4875	-1.4991	7.2701	0.7048	2.6911	-0.1654	-0.0831	-0.1271	-0.0865	0.1631	0.1912	0.2568	0.2723	0.0022	0.184	0.0085	-0.0315	0.0723	-0.0416	0.163	15.4636	4.563	-41.3053
20	12.3945	-5.3288	0.9605	2.8222	0.1127	1.1389	0.1422	0.612	-0.1876	-0.27	0.1022	-0.0551	0.091	0.1178	-0.2444	0.5905	-0.1032	0.0528	0.5194	-0.0846	0.5216	26.7615	0.5633	-43.6688
21	17.7058	6.3098	-9.6514	19.701	-2.7204	5.3184	-0.7113	1.0854	-1.4211	-2.005	0.0272	0.3464	0.3533	-0.5007	0.6841	0.6654	0.1609	0.0711	0.6313	-0.3929	0.8175	45.0733	-3.3647	-47.1804
22	9.5439	-2.2899	3.0359	0.5605	-0.862	13.4654	0.5138	0.9119	-0.5058	-0.1576	-0.1524	0.0563	0.0567	0.4569	-0.3614	0.599	-0.0857	0.067	0.9215	0.062	0.8971	44.4966	4.9075	-48.1517
23	20.981	-11.652	3.0893	7.0293	-2.587	1.957	0.8445	0.9708	0.8516	-0.7645	-0.4132	-0.3081	0.3808	-0.1628	-0.4313	0.8757	-0.1032	0.1329	0.5734	0.0513	0.7244	18.6059	3.5747	-55.6927
24	12.0019	-5.2448	-3.887	8.9983	1.8622	3.8841	-0.397	0.4638	0.1082	0.0388	0.3109	-0.254	0.287	0.1401	0.086	0.2803	-0.0453	-0.0873	0.1435	0.0054	0.0516	14.5406	5.9306	-51.6771
25	2.8636	0.9937	0.9501	18.4727	-16.1405	20.9232	-0.4114	-0.3864	0.4575	0.9387	0.2412	-0.1086	-1.0603	0.6485	0.1702	0.1749	0.0309	-0.1122	0.3607	-0.1379	0.3971	44.4492	8.4432	-34.0529
26	3.7992	-4.3626	-4.5746	11.8581	0.5904	9.2244	-0.03	-0.3263	-0.7129	-0.1515	-0.1823	0.9544	0.5551	0.2897	0.2123	0.9066	-0.2043	-0.1706	1.0109	0.212	1.069	36.2393	-8.0813	-29.1342
27	9.8556	-4.5506	-0.4622	7.8803	-1.6331	13.1012	0.099	-0.2717	-0.2123	-0.0943	-0.1777	0.0114	-0.042	-0.3952	0.0787	0.0305	-0.0425	-0.0529	0.2109	-0.0397	0.2615	35.4117	1.0196	-35.5709
28	12.486	-1.6383	7.751	9.9833	-9.6438	12.4918	0.0068	0.2669	0.1248	0.8756	-0.3717	-0.1799	-0.6999	0.4277	0.3649	0.2921	-0.038	0.0838	0.2863	-0.0723	0.3543	27.3404	7.4112	-41.6193
29	3.7596	-4.6028	-7.1159	25.14	5.3573	14.0956	0.4534	-0.152	0.4102	-0.5143	0.1961	-1.3733	-1.0565	0.3751	-0.6495	0.4604	-0.2747	0.0489	0.2109	0.0422	0.2362	20.0567	12.8917	-54.7437
30	6.2115	0.5071	-4.1946	1.8215	-0.1137	7.4852	0.1053	0.1544	0.2668	-0.6399	0.0916	-0.0223	-0.5973	0.364	-0.1969	0.7961	-0.107	-0.0844	0.5888	-0.0048	0.4381	18.8242	8.9415	-58.3177
31	12.8812	4.148	0.183	1.4049	0.1112	0.0527	-0.3395	1.3977	0.9613	-0.2645	0.5529	-0.0121	-0.1949	0.1557	-0.2134	1.0465	-0.4027	0.6021	0.8956	-0.2401	1.6186	43.0554	6.2598	-43.3716
32	10.1094	-8.4041	6.9632	7.6216	-5.5049	9.6004	-0.212	0.1551	-0.6147	0.4091	0.1969	0.5229	-0.4489	0.5193	0.0151	0.1805	-0.0025	0.0526	0.3711	0.0243	0.4219	43.1529	0.9047	-38.3749
33	13.6606	-6.7004	1.4847	8.2742	0.5551	0.4989	0.131	-1.3524	-0.1345	-0.552	-0.1315	0.081	-0.0562	-0.3999	0.0006	0.5421	-0.0766	0.2183	1.0999	-0.1337	0.6736	52.6345	-2.8481	-12.4702
34	7.6337	-6.9977	3.2936	16.9594	-10.1605	6.2808	-0.2296	-1.1129	0.449	0.2471	0.1989	-0.2282	-0.1728	-0.0306	0.0307	0.3765	-0.0012	0.0867	0.7252	-0.2986	0.3065	35.3077	5.748	-19.7104
35	4.1167	4.1705	-4.1889	23.9299	-6.1661	7.3532	-0.0464	-0.8716	0.4653	0.8276	0.1654	-0.4112	-1.1394	-0.3107	-0.119	0.5419	0.2773	-0.0314	1.0554	-0.3888	0.6594	35.3862	8.8567	-11.612
36	18.0648	4.1209	-8.3522	8.6098	-5.0495	5.3166	-1.184	-0.7816	-0.1451	-0.2711	0.9768	-0.7019	0.9828	0.2482	0.2072	1.5123	0.6016	-0.0871	1.9589	-0.2608	0.8579	31.2219	-11.5868	3.4039
37	5.3737	0.0927	-7.2431	0.7453	-1.1516	11.6094	-0.1226	-1.9511	0.2981	0.7196	0.3975	-0.3361	-0.5105	1.9545	-0.2749	1.055	0.3814	-0.3182	1.9966	-0.1422	0.9494	37.4045	-2.6956	5.0079
38	1.6338	2.8906	-3.4913	26.4173	-3.75	8.7528	-0.0362	-0.4682	0.2765	-0.3656	0.062	-2.2262	-0.3002	0.5781	-0.0258	0.2905	-0.0405	-0.2504	0.8814	-0.499	1.2568	45.9697	14.9521	-17.1771
39	4.6686	-10.0369	0.774	29.5408	6.3795	8.4772	-0.3706	-0.8394	0.0817	-0.3879	0.8799	-0.2556	-0.7613	-0.7612	-0.5093	0.481	0.0982	-0.1898	0.8916	-0.2842	0.8744	42.8566	6.2288	-12.6639
40	10.6472	14.7621	16.5836	21.3368	19.812	37.4883	-0.4173	0.2692	0.2343	-0.3876	0.8025	0.5481	-1.3235	-1.0478	-0.3852	0.1192	0.2974	0.0357	0.9761	0.1459	0.4205	43.651	-8.2248	-3.6521
41	15.5819	-0.3167	17.2567	6.0823	5.3019	24.4006	0.0341	0.959	0.3647	-0.4114	0.105	-0.4782	-0.3647	1.2638	-0.1392	0.2586	-0.0459	0.1746	0.923	0.0644	0.5026	25.641	7.2171	18.7407
42	4.2373	-7.4222	-0.2065	16.5613	9.1965	23.4861	-0.9048	0.3081	-0.6958	1.243	-0.1158	2.0496	0.0364	1.5359	1.0206	0.8741	0.1899	0.0346	1.0062	0.0166	1.1135	16.4995	-2.6813	5.8331
43	5.7809	8.1223	1.0297	18.0431	8.4388	8.3621	-0.1499	-0.0068	-0.2639	0.1634	0.2999	-0.2498	0.5038	0.9041	-0.1501	0.2421	0.2696	0.0453	0.6364	0.0772	0.3518	18.5071	-6.7576	-7.0144
44	8.3983	-0.133	1.6069	24.3779	7.9985	4.2199	0.3219	0.5434	-0.9504	-0.076	0.0795	-0.3522	0.7358	1.1548	-0.4014	0.6696	0.4208	0.1112	1.147	-0.0868	0.4062	26.319	-9.1886	-4.9675
45	12.3651	11.2777	-2.519	10.7661	-0.2259	14.0187	0.2953	-1.82	1.8714	0.2547	-0.8949	1.5274	-0.5702	1.1826	0.5995	1.0638	0.346	-0.2533	2.1753	-0.7056	1.6543	42.3238	10.6589	-4.6939
46	25.3928	2.068	-19.3564	1.2318	-1.2261	16.061	-0.5857	-2.3525	-0.3976	0.495	0.5444	-0.453	0.1389	1.6734	0.0413	0.7573	0.157	-0.1979	1.6302	-0.2573	0.5855	41.69	1.6521	1.6494
47	11.7223	3.7654	-0.627	12.2835	-6.2563	3.452	0.6564	-1.1385	-1.7557	1.0384	-0.0694	0.8644	-0.0377	0.098	-0.5869	2.0396	0.598	0.2236	1.0817	0.2541	0.6904	17.9505	-16.3874	3.583
48	7.8468	0.3637	6.1844	15.6365	11.3677	12.8806	-1.1596	0.7984	0.1226	0.1186	1.3849	0.3237	-0.2804	1.9648	-0.2253	1.089	0.3825	-0.3935	1.2129	-0.228	0.7197	26.4016	-1.2476	3.59

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	35 - 52
2	X-RAY DIFFRACTION	2	A	53 - 72
3	X-RAY DIFFRACTION	3	A	73 - 86
4	X-RAY DIFFRACTION	4	A	87 - 103
5	X-RAY DIFFRACTION	5	A	104 - 120
6	X-RAY DIFFRACTION	6	A	121 - 132
7	X-RAY DIFFRACTION	7	A	133 - 138
8	X-RAY DIFFRACTION	8	A	139 - 162
9	X-RAY DIFFRACTION	9	B	35 - 54
10	X-RAY DIFFRACTION	10	B	55 - 73
11	X-RAY DIFFRACTION	11	B	74 - 84
12	X-RAY DIFFRACTION	12	B	85 - 106
13	X-RAY DIFFRACTION	13	B	107 - 115
14	X-RAY DIFFRACTION	14	B	116 - 123
15	X-RAY DIFFRACTION	15	B	124 - 137
16	X-RAY DIFFRACTION	16	B	138 - 159
17	X-RAY DIFFRACTION	17	C	35 - 52
18	X-RAY DIFFRACTION	18	C	53 - 66
19	X-RAY DIFFRACTION	19	C	67 - 96
20	X-RAY DIFFRACTION	20	C	97 - 109
21	X-RAY DIFFRACTION	21	C	110 - 119
22	X-RAY DIFFRACTION	22	C	120 - 132
23	X-RAY DIFFRACTION	23	C	133 - 140
24	X-RAY DIFFRACTION	24	C	141 - 162
25	X-RAY DIFFRACTION	25	D	35 - 57
26	X-RAY DIFFRACTION	26	D	58 - 73
27	X-RAY DIFFRACTION	27	D	74 - 97
28	X-RAY DIFFRACTION	28	D	98 - 108
29	X-RAY DIFFRACTION	29	D	109 - 117
30	X-RAY DIFFRACTION	30	D	118 - 132
31	X-RAY DIFFRACTION	31	D	133 - 141
32	X-RAY DIFFRACTION	32	D	142 - 160
33	X-RAY DIFFRACTION	33	E	31 - 52
34	X-RAY DIFFRACTION	34	E	53 - 86
35	X-RAY DIFFRACTION	35	E	87 - 101
36	X-RAY DIFFRACTION	36	E	102 - 123
37	X-RAY DIFFRACTION	37	E	124 - 137
38	X-RAY DIFFRACTION	38	E	138 - 148
39	X-RAY DIFFRACTION	39	E	149 - 156
40	X-RAY DIFFRACTION	40	E	157 - 159
41	X-RAY DIFFRACTION	41	F	31 - 40
42	X-RAY DIFFRACTION	42	F	41 - 52
43	X-RAY DIFFRACTION	43	F	53 - 86
44	X-RAY DIFFRACTION	44	F	87 - 102
45	X-RAY DIFFRACTION	45	F	103 - 123
46	X-RAY DIFFRACTION	46	F	124 - 137
47	X-RAY DIFFRACTION	47	F	138 - 149
48	X-RAY DIFFRACTION	48	F	150 - 159

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