PDB-6wee: Copper-bound M88I variant of Campylobacter jejuni P19

ID or keywords:

Entry

Database: PDB / ID: 6wee

Title

Copper-bound M88I variant of Campylobacter jejuni P19

Components

Uncharacterized protein

Keywords

TRANSPORT PROTEIN / iron transport / copper cofactor /

periplasmic

Function / homology

Periplasmic metal-binding protein Tp34-type / Periplasmic metal-binding protein Tp34-type superfamily / Fe2+ transport protein /

metal ion binding / COPPER (II) ION / Iron transporter

Function and homology information

Biological species

Campylobacter jejuni subsp. jejuni serotype O:23/36 (Campylobacter)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.3 Å

Authors

Chan, A.C. / Murphy, M.E.

Funding support

Canada, 1items

Citation

Journal: Metallomics / Year: 2020
Title: A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Authors: Chan, A.C.K. / Lin, H. / Koch, D. / Grass, G. / Nies, D.H. / Murphy, M.E.P.

History

Deposition	Apr 2, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 10, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6wee.cif.gz	532.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6wee.ent.gz	448.4 KB	Display	PDB format
PDBx/mmJSON format	6wee.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/we/6wee ftp://data.pdbj.org/pub/pdb/validation_reports/we/6wee	HTTPS FTP

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Related structure data

Related structure data	5i0vC 5i0wC 5i0xC 5i0yC 6wedC 6wefC 3lzlS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6wef-2 6wef-1 5i0w-d 6wef-6 5i0v-d 3lzp-d 6wed-d 6wef-3 3lzr-d 6wef-5 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Uncharacterized protein

B: Uncharacterized protein

C: Uncharacterized protein

D: Uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

hetero molecules

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

1

A: Uncharacterized protein

B: Uncharacterized protein

hetero molecules

defined by author&software
Evidence: gel filtration
35.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Uncharacterized protein

D: Uncharacterized protein

hetero molecules

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

3

E: Uncharacterized protein

F: Uncharacterized protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	132.965, 132.965, 104.878
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	171
Space group name H-M	P6₂

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Uncharacterized protein Mass: 17572.822 Da / Num. of mol.: 6 / Mutation: M88I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Campylobacter jejuni subsp. jejuni serotype O:23/36 (strain 81-176) (Campylobacter) Strain: 81-176 / Gene: CJJ81176_1650 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3PA01

#1: Protein

Uncharacterized protein

Mass: 17572.822 Da / Num. of mol.: 6 / Mutation: M88I
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Campylobacter jejuni subsp. jejuni serotype O:23/36 (strain 81-176) (Campylobacter)
Strain: 81-176 / Gene: CJJ81176_1650 / Plasmid: pET28a / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3PA01

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Non-polymers , 5 types, 398 molecules

#2: Chemical	ChemComp-CU / COPPER (II) ION / Copper Mass: 63.546 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cu / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 385 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.54 Å³/Da / Density % sol: 51.54 % / Mosaicity: 0.597 °
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 2.4 M ammonium sulfate, 0.2 M lithium sulfate and 0.1 M Tris pH 7

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å

Detector

Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Sep 19, 2018

Radiation

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

Radiation wavelength

Wavelength: 1.5418 Å / Relative weight: 1

Reflection twin

Operator: h,-h-k,-l / Fraction: 0.5

Reflection

Resolution: 2.3→50 Å / Num. obs: 45682 / % possible obs: 97.5 % / Redundancy: 10.7 % / R_merge(I) obs: 0.104 / R_pim(I) all: 0.033 / R_rim(I) all: 0.109 / Χ²: 0.841 / Net I/σ(I): 5.8 / Num. measured all: 490946

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.3-2.34	7.6	0.833	1809	0.815	0.3	0.889	0.684	77.8
2.34-2.38	8.4	0.682	2132	0.912	0.243	0.726	0.702	91.3
2.38-2.43	9.9	0.765	2266	0.939	0.254	0.807	0.703	97.7
2.43-2.48	10.7	0.764	2280	0.958	0.242	0.802	0.698	98.1
2.48-2.53	10.9	0.74	2341	0.952	0.233	0.776	0.716	98.4
2.53-2.59	11	0.586	2244	0.976	0.184	0.614	0.731	98.3
2.59-2.66	11	0.427	2307	0.982	0.134	0.447	0.736	98.5
2.66-2.73	11.1	0.38	2316	0.985	0.119	0.398	0.755	98.7
2.73-2.81	11.1	0.341	2294	0.987	0.107	0.358	0.767	98.7
2.81-2.9	11.1	0.246	2303	0.991	0.077	0.258	0.774	98.7
2.9-3	11.1	0.217	2299	0.993	0.068	0.227	0.785	98.8
3-3.12	11.1	0.193	2334	0.995	0.06	0.203	0.813	99.4
3.12-3.26	11.1	0.12	2321	0.998	0.038	0.126	0.877	99.2
3.26-3.44	11.2	0.106	2324	0.998	0.033	0.112	0.918	99.3
3.44-3.65	11.2	0.079	2328	0.999	0.024	0.082	0.968	99.3
3.65-3.93	11.2	0.075	2348	0.999	0.023	0.079	1.035	99.5
3.93-4.33	11.1	0.056	2341	0.999	0.018	0.059	1.081	99.6
4.33-4.95	11.2	0.048	2349	0.999	0.015	0.05	1.04	99.5
4.95-6.24	11.2	0.047	2355	0.999	0.014	0.049	0.912	99.6
6.24-50	10.9	0.034	2391	1	0.011	0.036	0.942	99

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	4.42 Å	30.55 Å
Translation	4.42 Å	30.55 Å

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Processing

Software

Name	Version	Classification
PHENIX	1.14_3260	refinement
DENZO		data reduction
HKL-3000		data scaling
PHASER	2.8.1	phasing
PDB_EXTRACT	3.25	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3LZL

3lzl

Resolution: 2.3→30.552 Å / Cross valid method: THROUGHOUT / σ(F): 31.45 / Phase error: 31.97 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection
R_free	0.2774	1996	4.41 %
R_work	0.2354	43239	-
obs	0.2373	45287	96.73 %

Solvent computation

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

Displacement parameters

B_iso max: 155.46 Å² / B_iso mean: 47.1436 Å² / B_iso min: 12.77 Å²

Refinement step

Cycle: final / Resolution: 2.3→30.552 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7320	0	76	385	7781
B_iso mean	-	-	46.49	32.34	-
Num. residues	-	-	-	-	946

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.3005-2.358	0.4374	116	0.3403	2553	2669	77
2.358-2.4217	0.3504	141	0.3419	3079	3220	92
2.4217-2.4928	0.4278	140	0.3685	3100	3240	94
2.4928-2.5732	0.3484	144	0.3511	3109	3253	94
2.5732-2.6651	0.3754	141	0.3114	3152	3293	94
2.6651-2.7716	0.3661	143	0.3091	3131	3274	94
2.7716-2.8975	0.3804	143	0.2661	3118	3261	94
2.8975-3.05	0.3071	146	0.2595	3144	3290	94
3.05-3.2406	0.2809	147	0.2315	3136	3283	94
3.2406-3.4901	0.2667	146	0.2162	3137	3283	94
3.4901-3.84	0.263	140	0.2052	3129	3269	94
3.84-4.3925	0.2144	147	0.173	3076	3223	92
4.3925-5.5224	0.1738	139	0.1622	3137	3276	93
5.5224-23.5804	0.2691	150	0.2607	3238	3388	95

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	0.0017	0.0015	-0.0016	0.0043	-0.0019	0.0013	0.0066	0.0043	-0.0225	0.0174	0.0013	0.0059	-0.0092	-0.0057	-0	0.6135	-0.1659	0.0663	0.4624	-0.017	0.1759	-20.2973	20.2514	13.7362
2	0.0024	0.0033	-0.0071	0.0044	0.0032	0.0213	-0.003	0.0303	0.0128	0.0245	0.0334	-0.0186	0.0241	0.0307	0.0061	0.538	-0.148	0.0622	0.4372	-0.0575	0.0543	-10.4203	28.1299	3.66
3	0.001	-0.0006	0.0017	0.0068	0.0018	0.0016	0.0018	-0.0034	-0.0087	0.0184	-0.0095	-0.0062	0.0105	0.0001	-0.007	0.4507	-0.0622	-0.0658	0.2624	-0.0369	0.024	-12.0198	25.3094	5.1319
4	0.0228	0.009	0.0208	0.0114	0.0052	0.0179	0.0002	-0.0545	-0.0209	-0.0067	0.0111	0.0082	0.0692	0.0047	0.0109	0.6004	-0.0753	0.0323	0.2637	-0.0184	-0.1467	-15.1143	28.7824	19.0661
5	0.0003	0.0022	0.0011	0.0067	-0.0013	0.0033	0.0028	0.0001	0.004	-0.0075	0.0056	0.007	0.0045	0.0143	0	0.7442	0.0185	0.0524	0.522	0.0438	0.3433	-3.5976	12.0588	7.9741
6	0.0044	0.0055	-0.0036	0.0091	-0.0069	0.0095	-0.014	0.0039	-0.0081	-0.0058	-0.0127	0.0026	0.0291	-0.0162	-0.0258	0.4728	-0.1385	0.0061	0.3389	-0.0108	0.0071	-12.2844	30.8199	7.1395
7	0.0011	0.0003	-0.0008	0.0006	0.0004	0.0012	0.0109	0.007	-0.0116	0.0003	0.0128	-0.0149	0.0005	-0.0058	0	0.7399	0.092	0.072	0.6328	-0.0844	0.4472	-2.9286	13.8172	-1.164
8	0.0141	0.0085	-0.0109	0.0081	-0.018	0.0262	-0.06	-0.0809	-0.0186	-0.03	0.0018	-0.0088	0.068	-0.0029	-0.0371	0.5618	0.0023	0.0555	0.3434	-0.0389	-0.0179	-8.6095	25.7498	19.4107
9	0.005	0.0047	-0.0096	0.0057	-0.0111	0.0189	0.0059	-0.0235	-0.0021	0.0058	-0.0045	-0.0076	0.0266	0.0038	-0.001	0.4681	-0.0088	-0.011	0.4368	-0.0149	0.0701	-13.4184	34.779	33.0003
10	-0	0.0027	-0.0005	0.0097	-0.0026	0.0027	0.0174	0.0229	-0.0323	0.018	0.0021	0.0012	-0.0056	-0.0152	-0	0.7344	-0.218	0.0285	0.3705	-0.0381	0.1816	-13.8206	14.9326	8.8479
11	0.0289	0.0246	-0.0295	0.0158	-0.0209	0.0374	-0.037	-0.0301	0.0281	-0.0515	0.0664	0.0033	0.0109	0.0198	0.0343	0.3471	-0.0199	-0.0026	0.3872	-0.0088	0.0336	-14.7316	51.1929	25.5274
12	-0.0028	0.0053	-0.0339	0.0837	0.0111	0.0849	-0.0144	-0.1251	0.2354	-0.0398	0.1597	-0.1248	0.043	0.0245	0.2753	0.3139	-0.0483	0.0465	0.2898	-0.1367	-0.4344	-10.8718	53.1007	22.7311
13	0.0189	0.0094	-0.0074	0.0588	0.014	0.0512	-0.0958	0.0376	0.037	-0.0645	0.0594	-0.0024	0.0473	-0.0457	-0.0426	0.4101	-0.0629	0.0886	0.2937	-0.0258	-0.0489	-12.4672	48.8762	11.6941
14	0.0116	-0.0017	0.0089	0.0118	0.0015	0.0071	0.0196	-0.0174	-0.0102	-0.0086	-0.0181	-0.0117	-0.0165	-0.0092	0.0039	0.2383	-0.1173	-0.054	0.4551	0.0386	0.1318	-8.4744	48.627	-21.2661
15	0.002	0.005	0.0041	0.0017	-0.0034	0.0108	0.0739	0.0035	0.0058	-0.0014	-0.04	-0.0097	-0.0253	0.0014	0.0149	0.3425	-0.019	-0.0141	0.5002	-0.0248	0.0265	-19.5216	53.3266	-31.1128
16	0.0252	-0.0022	-0.0029	0.0109	-0.0146	0.0268	0.0395	-0.0052	0.0225	0.023	-0.0199	-0.0013	0.0083	-0.0186	0.0122	0.1751	0.0267	0.0023	0.307	0.0138	-0.0128	-16.7187	53.4937	-30.0117
17	0.0016	-0.0059	-0.0094	0.0122	0.0021	0.0092	0.0474	-0.0566	0.0043	0.0082	-0.0034	-0.0374	0.0333	-0.0489	0.0923	0.3588	-0.1055	0.0169	0.4198	-0.1023	-0.1186	-18.2644	49.5495	-16.2523
18	0.1063	-0.0314	-0.049	0.0125	0.0188	0.0225	0.1258	0.0404	0.0864	-0.0674	-0.0521	-0.0715	0.0055	-0.0439	0.0611	0.3865	-0.0467	0.061	0.4349	0.0083	0.1436	-13.6608	60.0506	-28.4083
19	0.0034	-0.002	-0.0024	0.0011	0.0015	0.0016	-0.0053	-0.0146	-0.0001	0.0082	0.0041	0.005	-0.0047	0.0015	-0.0048	0.3541	-0.0826	0.064	0.3792	-0.0082	0.0584	-28.4849	52.6639	-9.0404
20	0.0386	-0.0149	-0.0076	0.0285	-0.0196	0.0514	0.0896	-0.0229	0.0201	0.0026	-0.082	-0.0458	0.0578	0.0243	0.0062	0.3172	-0.0796	-0.006	0.3822	-0.0099	0.0404	-15.0881	52.5039	-15.6287
21	0.0034	-0.0049	-0.0015	0.0117	0.002	0.0009	-0.011	0.0402	-0.0255	0.0383	0.0167	0.0098	0.007	0.0101	0.0026	0.2905	-0.166	0.0034	0.4244	-0.0474	0.156	-39.9398	31.9511	-15.2713
22	0.0356	0.0065	-0.0044	0.0011	-0.0001	0.0006	-0.0055	0.088	-0.0203	0.0859	0.0713	0.0466	-0.0654	0.0004	0.0097	0.3133	-0.0431	0.0261	0.4341	-0.0138	0.0715	-38.2608	43.2934	-6.9369
23	0.0136	-0.0085	-0.0059	0.0148	-0.0184	0.0239	-0.008	0.0154	-0.0281	0.0214	0.076	0.0145	-0.0675	0.0043	0.1067	0.2298	-0.1294	0.009	0.3813	0.0013	-0.0924	-35.4085	40.8347	-20.8525
24	0.0018	0.0016	-0.0001	0.002	-0.002	0.0008	-0.0147	-0.0024	0.0044	-0.0015	-0.0071	0.013	-0.0254	-0.012	-0	0.4266	-0.0104	0.0598	0.6051	0.1258	0.36	-55.1339	43.4247	-10.3975
25	0.0015	-0.0014	-0.0002	0.0011	-0.0011	0.003	-0.0199	-0.0022	-0.0068	0.0042	-0.023	-0.0003	0.0055	-0.0115	-0.0001	0.3722	-0.0772	-0.051	0.4332	-0.0106	0.1751	-32.2483	43.8695	-9.0221
26	0.0703	0.0342	-0.0267	0.043	0.0074	0.019	0.0206	-0.0132	-0.0059	0.0341	0.1022	0.0682	-0.0275	-0.0474	0.0452	0.2656	-0.0064	0.047	0.2787	0.0602	0.0914	-47.1657	44.4593	-4.5684
27	0.0028	0.0021	-0.0004	0.0088	-0.0039	0.0172	0.0006	0.0905	-0.0198	-0.041	0.0232	0.0513	-0.0268	0.0487	0.0399	0.2347	-0.0277	-0.0118	0.5053	-0.0077	-0.0005	-36.6854	44.7206	-26.8064
28	0.0033	0.0019	-0.0082	0.0018	-0.0193	0.0937	0.0132	0.0369	-0.0292	0.0274	0.0184	0.0183	0.0232	-0.0058	0.0061	0.3895	-0.0661	-0.0105	0.4623	0.0537	0.1848	-47.5316	34.9796	-9.7392
29	0.0115	-0.0015	-0.0032	0.0014	0.0008	0.0038	-0.0319	0.0277	0.0183	0.0584	0.0257	-0.0166	0.0044	0.0123	0.0003	0.4259	0.0472	-0.0935	0.2865	-0.0622	0.0777	17.1338	55.2754	12.8028
30	0.0253	-0.0023	-0.0084	0.0091	0.0011	0.0025	-0.0101	-0.0002	0.0017	-0.0081	-0.0196	0.0074	0.0241	-0.0143	0	0.3738	0.0169	-0.0143	0.4994	-0.0357	0.1266	3.9829	45.2186	-0.9001
31	0.0249	0.0201	-0.0311	0.0237	-0.0032	0.0487	-0.014	0.0344	0.0581	0.1035	0.0846	0.0066	0.0294	0.0348	0.0923	0.5418	0.2	-0.0102	0.3581	0.0035	-0.1069	11.1515	51.4347	13.5552
32	0.0069	0.0059	-0.0091	0.0128	-0.003	0.0553	0.0171	0.0122	0.0302	-0.0119	0.0238	0.0228	0.0038	0.0123	0.0251	0.3437	0.1336	0.0575	0.4162	-0.0213	-0.0095	7.0591	49.4754	8.1701
33	-0.0011	-0.0027	-0.0016	0.0025	0.0023	0.0016	-0.0142	0.0322	0.0652	0.0013	0.0824	0.0317	0.0151	-0.014	0.0329	0.4409	0.155	0.0313	0.3484	0.143	0.1575	3.7937	61.8317	5.8209
34	0.0008	-0.0019	0.0006	0.0047	-0.0021	0.0008	0.0228	-0.0038	0.0011	0.0197	0.0098	0.0028	-0.0007	-0.0011	0.0089	0.4263	0.1273	0.0145	0.3481	0.0282	0.0719	5.8895	40.559	26.0794
35	0.0067	0.0019	-0.0004	0.0011	0.0012	0.0027	0.0148	-0.0398	0.0281	-0.006	-0.0235	0.0203	-0.0192	-0.0134	-0.0016	0.5571	0.2052	0.0254	0.4357	-0.0558	0.1094	11.5362	42.0044	33.0035
36	0.0033	0.0053	-0.0136	0.0063	-0.0234	0.1233	-0.0302	0.0366	0.0342	0.0398	0.0357	-0.0256	-0.0072	0.0084	0.0056	0.4185	0.0196	0.0424	0.2564	0.0737	0.0896	11.8525	61.7126	7.52
37	0.0023	-0.0041	-0.0023	0.0055	0.0027	0.0014	0.012	0.0035	-0.0363	-0.0122	0.0167	-0.0246	-0.0073	0.0006	0	0.6625	0.2461	0.1109	0.4744	-0.0431	0.3197	18.6187	20.6535	18.336
38	0.0005	0.001	-0.0023	0.0021	-0.0015	0.0096	0.0072	0.0118	-0.0048	-0.0126	-0.0125	-0.0001	0.0005	-0.0018	-0	0.6116	0.112	-0.0263	0.3789	-0.0288	0.2353	16.5119	24.1099	20.6311
39	0.0002	-0.0003	-0.0004	0.0003	-0.0008	0.0024	0.0118	-0.0064	0.0142	0.0203	0.0226	-0.0046	0.0124	-0.0086	0	0.6415	0.1503	0.0311	0.5672	0.043	0.2483	4.4013	31.8851	33.7432
40	0.0139	-0.0041	-0.0021	0.0155	0.0059	0.0084	0.0254	0.0453	-0.0204	-0.0258	0.0122	-0.0011	0.0171	0.0006	0.033	0.5307	0.224	0.0523	0.3348	0.0756	-0.0819	14.8856	29.1629	18.951
41	0.0037	-0.0007	0.0086	0.0033	0.0002	0.0153	0.0353	-0.0149	-0.022	-0.0202	0.0097	0.0097	-0.0076	-0.0298	0.0507	0.5271	0.0616	-0.0441	0.3104	0.0321	-0.0671	6.6245	23.235	19.7784
42	0.0048	0.0031	0.002	0.002	-0.0005	0.0028	0.0025	0.0137	-0.0107	0.0042	-0.0031	-0.0033	0.0072	0.0157	-0.0047	0.443	0.1691	0.0068	0.3572	-0.0086	0.0299	10.9866	31.7098	26.0913
43	-0	0.0001	-0	0.0009	-0.0014	0.0013	0.0081	0.0031	-0.0121	0.0128	0.0169	0.0023	-0.0075	0.0032	0	0.6722	-0.0322	0.0241	0.6127	0.1038	0.4438	1.6459	13.904	33.7709
44	-0.0007	-0.0019	-0.0012	0.0046	0.0052	0.0054	0.0138	-0.0106	-0.0122	0.0069	0.0381	-0.0074	0.0118	0.0207	0	0.8071	0.1155	0.0107	0.495	0.0593	0.4689	7.768	16.1954	19.8305
45	0.0081	-0.0082	0.0102	0.0198	0.017	0.0396	-0.0366	0.1323	-0.047	-0.0121	0.0456	0.011	0.0511	0.0358	-0.0259	0.6671	0.0719	-0.0797	0.3604	-0.0026	-0.0708	10.4329	28.2456	11.5392

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 through 14 )	A	2 - 14
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 15 through 35 )	A	15 - 35
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 36 through 49 )	A	36 - 49
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 50 through 74 )	A	50 - 74
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 75 through 84 )	A	75 - 84
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 85 through 100 )	A	85 - 100
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 101 through 112 )	A	101 - 112
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 113 through 132 )	A	113 - 132
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 133 through 145 )	A	133 - 145
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 146 through 158 )	A	146 - 158
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1 through 35 )	B	1 - 35
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 36 through 122 )	B	36 - 122
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 123 through 159 )	B	123 - 159
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 2 through 14 )	C	2 - 14
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 15 through 35 )	C	15 - 35
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 36 through 49 )	C	36 - 49
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 50 through 74 )	C	50 - 74
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 75 through 122 )	C	75 - 122
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 123 through 132 )	C	123 - 132
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 133 through 159 )	C	133 - 159
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 1 through 14 )	D	1 - 14
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 15 through 49 )	D	15 - 49
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 50 through 74 )	D	50 - 74
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 75 through 84 )	D	75 - 84
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 85 through 92 )	D	85 - 92
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 93 through 112 )	D	93 - 112
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 113 through 145 )	D	113 - 145
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 146 through 159 )	D	146 - 159
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 1 through 22 )	E	1 - 22
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 23 through 35 )	E	23 - 35
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 36 through 79 )	E	36 - 79
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 80 through 100 )	E	80 - 100
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 101 through 122 )	E	101 - 122
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 123 through 132 )	E	123 - 132
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 133 through 145 )	E	133 - 145
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 146 through 159 )	E	146 - 159
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 3 through 14 )	F	3 - 14
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 15 through 22 )	F	15 - 22
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 23 through 35 )	F	23 - 35
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 36 through 59 )	F	36 - 59
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 60 through 85 )	F	60 - 85
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 86 through 100 )	F	86 - 100
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 101 through 112 )	F	101 - 112
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 113 through 122 )	F	113 - 122
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 123 through 159 )	F	123 - 159

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