PDB-3gsd: 2.05 Angstrom structure of a divalent-cation tolerance protein (C...

ID or keywords:

Entry

Database: PDB / ID: 3gsd

Title

2.05 Angstrom structure of a divalent-cation tolerance protein (CutA) from Yersinia pestis

Components

Divalent-cation tolerance protein cutA

Keywords

METAL BINDING PROTEIN / CutA / idp00456 / divalent-cation tolerance protein / Metal-binding /

Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

response to metal ion / copper ion binding /

cytoplasm
Similarity search - Function

Biological species

Yersinia pestis CO92 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.05 Å

Authors

Minasov, G. / Wawrzak, Z. / Skarina, T. / Onopriyenko, O. / Peterson, S.N. / Savchenko, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: TO BE PUBLISHED
Title: 2.05 Angstrom Structure of a Divalent-cation Tolerance Protein (CutA) from Yersinia pestis
Authors: Minasov, G. / Wawrzak, Z. / Skarina, T. / Onopriyenko, O. / Peterson, S.N. / Savchenko, A. / Anderson, W.F.

History

Deposition	Mar 26, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 7, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Nov 1, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	Sep 6, 2023	Group: Data collection / Database references ...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_struct_conn_angle / 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 / _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_auth_seq_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.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_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	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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Download

PDBx/mmCIF format	3gsd.cif.gz	312.8 KB	Display	PDBx/mmCIF format
PDB format	pdb3gsd.ent.gz	255.9 KB	Display	PDB format
PDBx/mmJSON format	3gsd.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/gs/3gsd ftp://data.pdbj.org/pub/pdb/validation_reports/gs/3gsd	HTTPS FTP

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Related structure data

Related structure data	2nuhS S: Starting model for refinement
Similar structure data	2hes-d 4e98-d 1osc-1 2zfh-1 1o5j-1 3ahp-2 1umj-1 3aa9-d 4nyp-1 1v3r-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) 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: idp00456

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Divalent-cation tolerance protein cutA

B: Divalent-cation tolerance protein cutA

C: Divalent-cation tolerance protein cutA

D: Divalent-cation tolerance protein cutA

E: Divalent-cation tolerance protein cutA

F: Divalent-cation tolerance protein cutA

G: Divalent-cation tolerance protein cutA

H: Divalent-cation tolerance protein cutA

I: Divalent-cation tolerance protein cutA

J: Divalent-cation tolerance protein cutA

K: Divalent-cation tolerance protein cutA

L: Divalent-cation tolerance protein cutA

hetero molecules

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

1

A: Divalent-cation tolerance protein cutA

B: Divalent-cation tolerance protein cutA

C: Divalent-cation tolerance protein cutA

hetero molecules

defined by author&software
41.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Divalent-cation tolerance protein cutA

E: Divalent-cation tolerance protein cutA

F: Divalent-cation tolerance protein cutA

hetero molecules

defined by author&software
41.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Divalent-cation tolerance protein cutA

H: Divalent-cation tolerance protein cutA

I: Divalent-cation tolerance protein cutA

hetero molecules

defined by author&software
41.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: Divalent-cation tolerance protein cutA

K: Divalent-cation tolerance protein cutA

L: Divalent-cation tolerance protein cutA

hetero molecules

defined by author&software
42 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.782, 157.914, 157.132
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Divalent-cation tolerance protein cutA Mass: 13547.817 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Yersinia pestis CO92 (bacteria) / Strain: CO92 / Biovar Orientalis / Gene: cutA, y0604, YPO0346, YP_0500 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q74XD3

#1: Protein

Divalent-cation tolerance protein cutA

Mass: 13547.817 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Yersinia pestis CO92 (bacteria) / Strain: CO92 / Biovar Orientalis / Gene: cutA, y0604, YPO0346, YP_0500 / Plasmid: pMCSG7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q74XD3

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Non-polymers , 5 types, 1237 molecules

#2: Chemical	... ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES / HEPES Mass: 238.305 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1187 / 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: 2.69 Å³/Da / Density % sol: 54.21 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: Protein solution: 0.3M NaCl, 10mM HEPES pH 7.5. Well solution: 20% PEG 3350, 0.2M Sodium citrate, 0.1M HEPES pH 7.5. Cryo solution: 7% Glycerol, 7% Sucrose, 7% Ethylene glycol, VAPOR ...Details: Protein solution: 0.3M NaCl, 10mM HEPES pH 7.5. Well solution: 20% PEG 3350, 0.2M Sodium citrate, 0.1M HEPES pH 7.5. Cryo solution: 7% Glycerol, 7% Sucrose, 7% Ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal

Density Matthews: 2.69 Å³/Da / Density % sol: 54.21 %

Crystal grow

Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: Protein solution: 0.3M NaCl, 10mM HEPES pH 7.5. Well solution: 20% PEG 3350, 0.2M Sodium citrate, 0.1M HEPES pH 7.5. Cryo solution: 7% Glycerol, 7% Sucrose, 7% Ethylene glycol, VAPOR ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 27, 2009 / Details: beryllium lenses
Radiation	Monochromator: diamond / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.05→29.59 Å / Num. all: 107769 / Num. obs: 107769 / % possible obs: 98.1 % / Observed criterion σ(I): -3 / Redundancy: 5.9 % / B_iso Wilson estimate: 25.4 Å² / R_sym value: 0.094 / Net I/σ(I): 17.7
Reflection shell	Resolution: 2.05→2.09 Å / Redundancy: 5 % / R_merge(I) obs: 0.506 / Mean I/σ(I) obs: 3.3 / Num. unique all: 5167 / % possible all: 94.8

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
BALBES		phasing
REFMAC	5.5.0044	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2NUH

2nuh

Resolution: 2.05→29.59 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.945 / SU B: 7.369 / SU ML: 0.091 / TLS residual ADP flag: LIKELY RESIDUAL
Isotropic thermal model: Atomic temperature factors refined individually
Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.156 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20039	5358	5 %	RANDOM
R_work	0.15648	-	-	-
all	0.15868	101920	-	-
obs	0.15868	101920	98.12 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 26.164 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.34 Å²	0 Å²	-0 Å²
2-	-	-0.64 Å²	0 Å²
3-	-	-	0.99 Å²

Refinement step

Cycle: LAST / Resolution: 2.05→29.59 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9936	0	313	1187	11436

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.022	11126
X-RAY DIFFRACTION	r_angle_refined_deg	1.209	1.996	15275
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	2.777	5	1396
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.891	26.115	489
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	9.493	15	1798
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.964	15	18
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	1750
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	8426
X-RAY DIFFRACTION	r_mcbond_it	1.191	1.5	6752
X-RAY DIFFRACTION	r_mcangle_it	2.002	2	10961
X-RAY DIFFRACTION	r_scbond_it	3.361	3	4374
X-RAY DIFFRACTION	r_scangle_it	5.079	4.5	4314

LS refinement shell

Resolution: 2.05→2.103 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.257	378	-
R_work	0.193	7201	-
obs	-	7201	94.96 %

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	0.4094	-0.0604	0.0687	0.517	0.1111	0.5281	0.0086	-0.0078	-0.0061	0.034	0.0007	0.0256	-0.0197	0.0336	-0.0093	0.0049	-0.0018	0.0024	0.0033	-0.001	0.0017	44.9608	63.9435	31.9843
2	0.6488	-0.0153	-0.3466	0.4011	-0.0228	0.2804	-0.0014	-0.053	-0.007	0.0118	-0.0069	-0.0264	-0.0215	0.0307	0.0083	0.0061	0.0005	-0.0021	0.0057	0.0002	0.0026	53.4495	64.8755	25.5721
3	1.433	-0.1357	-0.0674	0.1182	-0.2535	0.7167	-0.0247	-0.0187	-0.003	0.045	0.0064	0.0123	-0.1186	0.0095	0.0183	0.0226	-0.0012	-0.0048	0.0046	0.0114	0.0315	44.3798	73.4058	29.7574
4	0.0443	-0.0695	0.0731	1.0094	0.2889	0.3126	-0.0123	-0.0175	-0.0033	0.0046	-0.0199	0.1054	-0.0246	-0.0678	0.0323	0.0037	0.003	-0.0016	0.0377	0.0068	0.0154	31.5236	60.5848	22.4801
5	0.778	0.4781	1.0411	0.9551	0.3485	3.2195	-0.1166	0.0638	0.1135	0.0427	0.0588	0.159	-0.1677	0.045	0.0578	0.04	-0.0082	-0.0067	0.0241	0.0212	0.0397	39.6821	60.4596	5.5705
6	0.4662	-0.1327	0.2873	0.6926	0.0428	0.8896	0.0032	0.0059	-0.0435	0.0152	-0.0008	0.0259	0.0557	0.0082	-0.0024	0.0061	-0.0005	-0.0004	0.0005	0.0006	0.0072	41.8211	43.3172	16.803
7	0.3057	0.0591	0.0302	0.1565	0.2443	0.4274	-0.0117	-0.0117	-0.01	0.0165	-0.0022	0.024	0.0329	-0.0093	0.0139	0.0032	-0.0004	0.0009	0.0028	0.0077	0.0279	38.0432	50.5625	22.4232
8	0.9552	0.0515	0.1046	0.4993	-0.0648	0.4476	0.0272	0.0998	0.014	-0.0789	0.0036	0.039	-0.0484	0.0568	-0.0307	0.0233	-0.0042	-0.0022	0.0172	-0.0005	0.0055	44.7255	55.9268	2.1563
9	0.6293	0.0271	-0.0612	0.1689	0.0513	0.3907	-0.0025	0.0133	-0.0167	-0.0091	0.0237	-0.0066	-0.016	0.0229	-0.0211	0.001	-0.002	0.0011	0.0051	-0.0018	0.0019	59.6137	62.5448	12.4729
10	0.2172	0.3402	0.0311	0.5533	-0.0429	0.4322	0.0141	0.0196	-0.0449	0.012	0.0259	-0.0637	0.0479	0.0185	-0.04	0.006	0.0036	-0.0062	0.0049	-0.004	0.0125	53.2502	51.5895	12.2982
11	1.3569	-0.0735	-0.0825	1.3936	0.2001	0.2977	0.0201	0.1217	-0.0016	-0.0735	-0.0047	-0.0184	-0.0447	0.0193	-0.0154	0.0084	-0.0028	0.0023	0.023	0.0002	0.0012	57.1126	62.2353	4.0203
12	0.1794	-0.1494	-0.2398	0.4627	-0.1092	1.0064	0.031	0.0121	0.043	0.02	-0.0049	0.0134	-0.1105	-0.0212	-0.0261	0.0133	0.0028	0.0088	0.0009	0.0035	0.0318	49.6798	74.3926	16.6208
13	0.7577	0.0732	0.0341	0.383	0.1484	0.1898	-0.0011	-0.004	-0.0155	-0.0231	-0.0184	-0.0058	-0.0094	0.0123	0.0195	0.0017	0.0007	-0.0003	0.0041	0.004	0.0047	59.0302	10.8687	14.4515
14	0.3771	0.5216	-0.3655	1.3175	-0.5961	0.5621	-0.0122	-0.0291	-0.016	0.0649	-0.0395	-0.097	0.0277	0.0783	0.0518	0.018	0.0057	-0.0074	0.0183	0.0089	0.0139	53.4463	6.5477	34.554
15	0.4719	-0.0048	-0.0116	0.5338	0.1206	0.9199	-0.0156	-0.0132	-0.0589	-0.0326	-0.0045	-0.0094	0.031	-0.0092	0.0202	0.0047	-0.0002	0.0023	0.001	0.0027	0.0107	56.5008	4.0288	15.6519
16	0.3752	-0.1693	-0.1071	1.0545	-0.0178	0.5301	0.052	0.0344	-0.0117	-0.1428	-0.0358	0.0431	-0.008	0.002	-0.0162	0.0226	0.0057	-0.0068	0.0067	-0.0011	0.0029	48.5192	13.7085	3.0597
17	0.3436	-0.048	-0.0987	0.7553	0.1308	0.405	0.0221	0.0101	0.0356	-0.0077	-0.0105	-0.0147	-0.0217	-0.035	-0.0116	0.0081	-0.0016	-0.0031	0.0051	0.0043	0.0087	43.1053	27.837	14.1744
18	0.5063	-0.246	0.0545	0.1781	0.013	0.4287	0.0143	-0.0039	0.0432	-0.0299	-0.0013	-0.0189	-0.0219	0.0498	-0.013	0.0133	-0.0031	-0.0043	0.0097	0.0012	0.0115	54.1044	21.9768	12.8111
19	1.5127	0.0454	-0.4313	0.7352	0.0435	0.2273	-0.0135	0.0414	-0.0088	-0.0973	0.007	-0.0019	-0.0039	-0.0355	0.0065	0.0227	-0.0034	-0.0065	0.0076	0.0004	0.0049	42.2342	25.1496	5.4102
20	0.3692	-0.1105	-0.0135	0.4461	-0.1328	0.7992	-0.0337	-0.0102	-0.0228	0.0015	-0.0007	0.0601	-0.009	-0.0892	0.0344	0.0072	-0.0021	-0.0058	0.0171	0.0014	0.0211	30.5892	17.8481	18.9409
21	0.5739	0.1854	-0.0882	0.5932	0.1084	0.4778	-0.0025	-0.0255	-0.0164	0.0187	-0.0008	-0.0028	-0.0361	-0.0199	0.0033	0.0068	0.0009	-0.0016	0.0046	0.0024	0.002	42.5489	10.8698	31.2773
22	0.3956	0.0552	-0.0299	0.4456	-0.2587	0.1509	-0.0171	-0.0204	0.0248	0.0537	0.0033	-0.0238	-0.0301	-0.0042	0.0138	0.0102	-0.0022	-0.0045	0.0076	-0.0017	0.0032	41.161	19.7808	26.5597
23	0.464	-0.141	0.0813	0.611	-0.0041	0.3884	-0.003	-0.0041	-0.0104	-0.0164	-0.0207	0.0474	-0.025	-0.0872	0.0237	0.0041	0.0038	-0.005	0.0233	-0.0045	0.0076	35.2496	11.4443	27.6252
24	2.5003	0.7685	-2.7037	0.548	-0.3953	3.7759	-0.0128	0.0406	-0.1014	0.028	0.0077	-0.0595	0.1426	-0.0709	0.005	0.0321	-0.0076	-0.0249	0.0024	0.0042	0.0243	47.2361	-4.1063	24.7801
25	0.4025	-0.1289	-0.0437	0.2401	-0.0323	0.4456	0.0126	-0.0025	-0.0187	0.0187	0.0108	0.0181	-0.035	-0.0301	-0.0233	0.0051	0.0024	0.0025	0.0034	0.0016	0.0031	7.7949	67.4926	-12.6855
26	0.0633	-0.2032	0.1803	0.6976	-0.4384	1.2534	0.0023	-0.0207	-0.0361	0.0175	0.0631	0.1188	0.0408	-0.0568	-0.0654	0.0171	-0.0043	-0.0031	0.0077	0.0129	0.0234	14.0759	47.9304	-8.3342
27	0.5966	0.1322	-0.1669	0.8741	-0.3031	0.4541	0.0462	-0.0859	-0.0246	0.06	-0.0311	0.0209	-0.0865	0.0023	-0.0151	0.0169	-0.0027	0.002	0.0149	0.0041	0.0025	10.6868	67.4034	-5.0904
28	0.7822	0.2232	-0.4459	0.8777	0.0169	1.2922	0.06	0.014	0.1065	-0.0001	-0.0392	-0.029	-0.2111	-0.016	-0.0209	0.0348	0.0021	0.0008	0.0025	0.005	0.0213	17.4756	80.836	-15.5757
29	0.1407	-0.0168	-0.0763	0.5233	-0.0639	0.5519	0.0104	0.0161	-0.0043	-0.0124	-0.0036	-0.026	-0.0097	0.004	-0.0068	0.0043	-0.0022	-0.0001	0.0055	-0.0003	0.0019	24.7428	67.799	-27.9861
30	0.8634	-0.5791	-0.11	1.6728	0.5383	0.3371	0.0292	0.0764	0.0085	-0.1021	0.0137	0.0729	-0.0339	-0.0318	-0.0429	0.0067	-0.0015	-0.0045	0.0235	0.0253	0.0364	5.296	71.7707	-22.9988
31	0.6003	-0.1701	0.1362	0.2455	-0.0991	0.6477	-0.0085	-0.01	0.0395	0.0227	0.0013	-0.0554	-0.1002	-0.0097	0.0071	0.0203	-0.0019	-0.0027	0.0028	-0.0002	0.0129	25.1591	74.6593	-23.8629
32	0.8138	0.1059	-0.4471	1.1828	-0.7337	1.6799	0.0136	-0.0282	-0.0146	0.0006	-0.0237	-0.1584	-0.0618	0.1634	0.0101	0.006	-0.0117	0.0003	0.0249	-0.0022	0.0352	38.4548	63.5278	-18.2335
33	0.3011	-0.0211	0.175	0.6278	0.1091	0.3893	-0.0143	-0.0027	-0.0324	-0.0098	0.0312	-0.0124	0.0073	0.0123	-0.0169	0.004	0.0004	0.0007	0.0018	-0.0005	0.005	25.0616	50.3178	-11.5083
34	0.3586	-0.0681	0.1076	0.2025	-0.3005	0.4466	-0.0206	0.0446	-0.0262	-0.0188	0.0023	-0.014	0.029	-0.0033	0.0183	0.0083	-0.0037	-0.0002	0.0062	-0.0045	0.0073	27.5262	57.3481	-23.4112
35	0.1037	-0.0084	0.209	0.8267	0.2178	2.113	0.0059	-0.0042	-0.0159	-0.0026	0.03	-0.1282	0.0442	0.0311	-0.0359	0.0022	-0.0014	-0.002	0.0044	-0.0003	0.0271	34.2568	51.9885	-12.478
36	0.7358	-0.4094	-0.2061	0.6474	-0.0038	0.6207	-0.0171	-0.0786	-0.0112	0.1144	0.0102	0.0126	-0.0658	0.0301	0.0069	0.0298	-0.0064	0.0014	0.0111	0.0007	0.0003	21.7202	60.5947	-0.8019
37	0.0952	-0.106	-0.0537	0.7	0.166	0.4156	0.0166	0.0065	0.0177	0.0225	0.0071	0.0153	-0.0251	0.0293	-0.0238	0.0123	0.0026	0.0023	0.0045	-0.0018	0.0106	23.5617	32.6774	-10.7233
38	0.4049	0.2586	0.0165	0.2789	-0.0006	0.4062	0.0021	0.0077	0.0523	0.0384	0.0118	0.0297	-0.0198	-0.0342	-0.0139	0.014	0.0052	-0.0017	0.0052	0.0004	0.0091	13.3157	26.8422	-10.5473
39	1.6991	-0.1548	-0.1122	1.2115	-0.234	0.2824	-0.0419	-0.0485	0.031	0.1502	0.026	0.0275	-0.0209	0.042	0.0159	0.0238	0.0074	0.0003	0.0113	0.0025	0.0062	22.4132	30.3644	-1.7723
40	0.314	-0.2462	-0.1222	0.5002	0.3946	1.4403	-0.0249	-0.0126	-0.0218	0.0085	0.0134	-0.0952	-0.0015	0.129	0.0115	0.0045	0.0053	0.003	0.0232	0.0064	0.0571	36.5265	22.6279	-13.6912
41	0.4726	-0.0586	-0.1058	0.3748	-0.0474	0.2671	0.0117	0.0105	-0.0156	-0.0133	-0.0242	0.0067	-0.0366	0.001	0.0125	0.0075	0.0029	-0.0023	0.0043	-0.001	0.001	25.3242	16.1407	-28.3476
42	2.2825	0.8733	0.5705	0.9306	0.5565	0.4093	-0.0461	0.0887	0.1537	-0.1172	0.0487	0.0185	-0.0487	0.0638	-0.0026	0.027	0.0013	-0.0032	0.0206	-0.0015	0.0185	29.677	35.6076	-20.9167
43	0.2079	-0.0626	-0.045	0.6691	0.1476	0.2332	-0.0079	-0.0027	0.0113	0.014	-0.0047	-0.0377	-0.0108	0.0667	0.0126	0.0023	-0.0044	-0.0032	0.024	0.0071	0.0053	31.3931	16.6781	-23.9633
44	0.9055	-0.1962	-0.204	0.4387	0.3511	0.4328	-0.018	0.0117	-0.1216	0.042	-0.0267	0.046	0.0835	0.0015	0.0447	0.0208	0.0051	0.0051	0.0052	-0.0021	0.0182	20.373	2.113	-19.3123
45	0.5422	0.0128	0.0702	0.4615	-0.0787	0.1019	0.0099	-0.0025	-0.0127	0.0205	-0.0104	0.036	-0.0173	-0.0078	0.0004	0.004	0.0016	-0.0003	0.0038	-0.0023	0.0042	6.8115	14.1237	-12.4798
46	0.2746	-0.0228	-0.3435	0.603	-0.0658	0.455	0.0215	0.0321	-0.01	-0.0612	-0.0253	0.0086	-0.0188	-0.0432	0.0038	0.0093	0.0074	-0.004	0.0119	-0.0012	0.0101	14.0912	13.8122	-23.7143
47	1.0743	0.0447	0.076	0.2239	-0.0037	1.4371	0.0199	0.0194	-0.1135	0.0564	0.0139	0.0222	0.0502	-0.0292	-0.0337	0.0161	0.0026	0.0036	0.0018	0.0001	0.0167	9.2924	5.8778	-13.4708
48	0.2757	0.3803	-0.0439	0.7173	-0.1816	0.3919	0.0498	-0.0556	-0.0117	0.1209	-0.0376	0.0046	-0.0147	0.0429	-0.0122	0.0253	0.0055	0.0034	0.0303	0.0064	0.0027	16.1697	18.333	-0.0623

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	16 - 41
2	X-RAY DIFFRACTION	2	A	42 - 77
3	X-RAY DIFFRACTION	3	A	78 - 98
4	X-RAY DIFFRACTION	4	A	99 - 119
5	X-RAY DIFFRACTION	5	B	15 - 20
6	X-RAY DIFFRACTION	6	B	21 - 43
7	X-RAY DIFFRACTION	7	B	44 - 99
8	X-RAY DIFFRACTION	8	B	100 - 119
9	X-RAY DIFFRACTION	9	C	16 - 43
10	X-RAY DIFFRACTION	10	C	44 - 77
11	X-RAY DIFFRACTION	11	C	78 - 98
12	X-RAY DIFFRACTION	12	C	99 - 119
13	X-RAY DIFFRACTION	13	D	16 - 50
14	X-RAY DIFFRACTION	14	D	51 - 66
15	X-RAY DIFFRACTION	15	D	67 - 98
16	X-RAY DIFFRACTION	16	D	99 - 119
17	X-RAY DIFFRACTION	17	E	16 - 43
18	X-RAY DIFFRACTION	18	E	44 - 76
19	X-RAY DIFFRACTION	19	E	77 - 99
20	X-RAY DIFFRACTION	20	E	100 - 119
21	X-RAY DIFFRACTION	21	F	15 - 42
22	X-RAY DIFFRACTION	22	F	43 - 79
23	X-RAY DIFFRACTION	23	F	80 - 105
24	X-RAY DIFFRACTION	24	F	106 - 119
25	X-RAY DIFFRACTION	25	G	16 - 50
26	X-RAY DIFFRACTION	26	G	51 - 68
27	X-RAY DIFFRACTION	27	G	69 - 101
28	X-RAY DIFFRACTION	28	G	102 - 119
29	X-RAY DIFFRACTION	29	H	16 - 50
30	X-RAY DIFFRACTION	30	H	51 - 68
31	X-RAY DIFFRACTION	31	H	69 - 103
32	X-RAY DIFFRACTION	32	H	104 - 119
33	X-RAY DIFFRACTION	33	I	17 - 48
34	X-RAY DIFFRACTION	34	I	49 - 78
35	X-RAY DIFFRACTION	35	I	79 - 97
36	X-RAY DIFFRACTION	36	I	98 - 119
37	X-RAY DIFFRACTION	37	J	16 - 42
38	X-RAY DIFFRACTION	38	J	43 - 77
39	X-RAY DIFFRACTION	39	J	78 - 99
40	X-RAY DIFFRACTION	40	J	100 - 119
41	X-RAY DIFFRACTION	41	K	17 - 50
42	X-RAY DIFFRACTION	42	K	51 - 66
43	X-RAY DIFFRACTION	43	K	67 - 102
44	X-RAY DIFFRACTION	44	K	103 - 119
45	X-RAY DIFFRACTION	45	L	16 - 44
46	X-RAY DIFFRACTION	46	L	45 - 77
47	X-RAY DIFFRACTION	47	L	78 - 99
48	X-RAY DIFFRACTION	48	L	100 - 119

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