PDB-4jd9: Contact pathway inhibitor from a sand fly

ID or keywords:

Entry

Database: PDB / ID: 4jd9

Title

Contact pathway inhibitor from a sand fly

Components

14.5 kDa salivary protein

Keywords

PROTEIN BINDING / Odorant-binding protein / Binding protein / glycosaminoglycan / polyphosphate

Function / homology

Function and homology information

: / odorant binding / molecular sequestering activity / toxin activity / extracellular region
Similarity search - Function

Biological species

Phlebotomus duboscqi (insect)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD /

molecular replacement / Resolution: 2.601 Å

Authors

Andersen, J.F. / Xu, X. / Alvarenga, P.

Citation

Journal: Arterioscler Thromb Vasc Biol / Year: 2013
Title: Novel family of insect salivary inhibitors blocks contact pathway activation by binding to polyphosphate, heparin, and dextran sulfate.
Authors: Alvarenga, P.H. / Xu, X. / Oliveira, F. / Chagas, A.C. / Nascimento, C.R. / Francischetti, I.M. / Juliano, M.A. / Juliano, L. / Scharfstein, J. / Valenzuela, J.G. / Ribeiro, J.M. / Andersen, J.F.

History

Deposition	Feb 24, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 16, 2013	Provider: repository / Type: Initial release
Revision 1.1	Nov 27, 2013	Group: Database references
Revision 1.2	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.3	Nov 27, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4jd9.cif.gz	369.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4jd9.ent.gz	307.2 KB	Display	PDB format
PDBx/mmJSON format	4jd9.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4jd9_validation.pdf.gz	501.2 KB	Display	wwPDB validaton report
Full document	4jd9_full_validation.pdf.gz	517.8 KB	Display
Data in XML	4jd9_validation.xml.gz	35.8 KB	Display
Data in CIF	4jd9_validation.cif.gz	49.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jd/4jd9 ftp://data.pdbj.org/pub/pdb/validation_reports/jd/4jd9	HTTPS FTP

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Related structure data

Similar structure data	4s0l-d 3qma-d 6ha0-2 5gj6-3 4drr-d 3gft-4 3tay-2 6ut9-d 4yg3-d 5ymt-12 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) 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 14.5 kDa salivary protein

B: 14.5 kDa salivary protein

C: 14.5 kDa salivary protein

D: 14.5 kDa salivary protein

F: 14.5 kDa salivary protein

E: 14.5 kDa salivary protein

G: 14.5 kDa salivary protein

hetero molecules

106 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

F: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

E: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: 14.5 kDa salivary protein

hetero molecules

defined by author&software
15.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	74.956, 97.119, 236.069
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	14.5 kDa salivary protein / PdSP15b Mass: 14533.743 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Phlebotomus duboscqi (insect) / Gene: K03, M03 / Plasmid: pET17b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: Q06K46
#2: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 43 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 286 / 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: 4.22 Å³/Da / Density % sol: 70.87 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 1.6 M ammonium sulfate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Feb 22, 2012

Radiation

Monochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.6→50 Å / Num. all: 53287 / Num. obs: 53283 / % possible obs: 99.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 8.4 % / R_merge(I) obs: 0.161 / Χ²: 1.715 / Net I/σ(I): 7.4

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2.6-2.64	4.6	0.595	2424	0.907	1	93.6
2.64-2.69	5.1	0.567	2640	0.904	1	98.1
2.69-2.74	5.8	0.528	2637	0.937	1	99.4
2.74-2.8	6.4	0.508	2620	0.973	1	99.8
2.8-2.86	7.2	0.479	2640	0.996	1	99.6
2.86-2.93	7.8	0.467	2647	0.99	1	99.7
2.93-3	8.5	0.425	2649	1.085	1	99.7
3-3.08	9	0.384	2647	1.106	1	99.7
3.08-3.17	9.4	0.337	2646	1.257	1	99.7
3.17-3.28	9.7	0.29	2660	1.359	1	99.8
3.28-3.39	9.9	0.249	2668	1.502	1	99.7
3.39-3.53	9.8	0.196	2660	1.689	1	99.9
3.53-3.69	9.7	0.16	2672	1.928	1	99.9
3.69-3.88	9.7	0.145	2691	1.981	1	99.7
3.88-4.13	9.5	0.122	2676	2.229	1	99.8
4.13-4.45	9.4	0.11	2689	2.436	1	99.7
4.45-4.89	9.2	0.095	2722	2.587	1	100
4.89-5.6	9.3	0.094	2740	2.426	1	100
5.6-7.05	9.2	0.089	2757	2.324	1	100
7.05-50	8	0.052	2913	2.8	1	99.1

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

R_factor: 48.14 / Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	2.6 Å	48.56 Å
Translation	2.6 Å	48.56 Å

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHASER	2.1.4	phasing
PHENIX	1.7.1_743	refinement
PDB_EXTRACT	3.11	data extraction

Refinement

Method to determine structure:

SAD / Resolution: 2.601→46.369 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8332 / SU ML: 0.87 / σ(F): 1.34 / Phase error: 23.41 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2372	2709	5.08 %
R_work	0.1968	-	-
obs	0.1988	53283	98.93 %

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 39.044 Å² / k_sol: 0.353 e/Å³

Displacement parameters

B_iso max: 157.82 Å² / B_iso mean: 45.5332 Å² / B_iso min: 9.18 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.9161 Å²	-0 Å²	0 Å²
2-	-	-3.9809 Å²	0 Å²
3-	-	-	0.0648 Å²

Refinement step

Cycle: LAST / Resolution: 2.601→46.369 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6941	0	215	286	7442

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	7265
X-RAY DIFFRACTION	f_angle_d	1.101	9711
X-RAY DIFFRACTION	f_chiral_restr	0.078	985
X-RAY DIFFRACTION	f_plane_restr	0.005	1186
X-RAY DIFFRACTION	f_dihedral_angle_d	15.797	2768

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 19

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.6011-2.6484	0.2974	130	0.2772	2286	2416	87
2.6484-2.6993	0.3483	144	0.268	2614	2758	98
2.6993-2.7544	0.3205	138	0.2628	2625	2763	99
2.7544-2.8143	0.2944	151	0.2389	2632	2783	100
2.8143-2.8798	0.3174	132	0.2445	2679	2811	100
2.8798-2.9518	0.3029	124	0.2361	2646	2770	100
2.9518-3.0316	0.3426	128	0.2276	2674	2802	100
3.0316-3.1207	0.2465	147	0.2301	2658	2805	100
3.1207-3.2215	0.2667	146	0.2295	2644	2790	100
3.2215-3.3366	0.2667	137	0.2162	2664	2801	100
3.3366-3.4701	0.2528	145	0.1936	2677	2822	100
3.4701-3.628	0.2065	152	0.1681	2658	2810	100
3.628-3.8192	0.1683	135	0.1693	2687	2822	100
3.8192-4.0583	0.2327	153	0.1571	2701	2854	100
4.0583-4.3715	0.2009	160	0.1506	2682	2842	100
4.3715-4.811	0.1922	154	0.1482	2677	2831	100
4.811-5.5061	0.1896	149	0.1735	2740	2889	100
5.5061-6.9334	0.2693	144	0.2237	2782	2926	100
6.9334-46.3766	0.2014	140	0.2032	2848	2988	98

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	6.5685	0.1101	-6.2114	8.0176	-1.7337	6.3091	0.3404	0.0777	-0.2453	-0.7173	-0.187	0.8949	-0.3794	-0.5065	-0.4164	0.6429	0.0524	-0.2281	0.6935	-0.1108	0.4387	-31.7503	4.8939	-5.9084
2	3.6654	1.1648	-0.254	1.9052	0.5559	4.7443	0.0031	0.6233	-0.0123	-0.25	0.1835	0.1148	-0.2124	-0.558	-0.1205	0.647	-0.0116	-0.1117	0.2904	0.0068	0.1532	-23.2404	5.5933	-3.3579
3	0.4319	-0.4126	-0.1425	0.9059	0.8739	1.1153	0.253	-0.0221	0.1942	-0.3506	-0.08	-0.0762	-0.7866	0.1745	0.5746	0.9413	-0.1032	0.0694	0.2055	0.0832	0.1213	-14.7233	15.5731	-5.5675
4	0.9028	-0.0113	0.0303	0.7122	0.8466	1.3084	0.0551	-0.1562	0.3243	0.0221	0.1665	-0.1339	-0.7324	0.3588	-0.0301	0.8455	-0.3565	0.0994	0.4516	-0.0933	0.191	-9.3372	17.2098	2.5117
5	2.2434	-0.7338	-0.5674	5.4171	3.295	5.5282	0.1259	-0.3317	0.1192	0.0736	0.3233	-0.2866	-0.3255	0.2944	-0.4462	0.5454	-0.1543	0.0385	0.3031	-0.0476	0.13	-13.4035	7.9056	4.2505
6	2.7843	0.6143	2.3682	1.0798	-0.3163	5.1257	-0.0066	0.2392	0.3114	-0.2664	-0.1825	0.0757	-0.4911	-0.2437	0.0449	0.9539	0.245	0.0361	0.3958	0.1069	0.3077	-27.7974	17.9771	0.2587
7	8.8126	-5.2059	0.7541	5.2382	2.3424	6.18	0.363	0.0197	0.8689	-0.3813	-0.1157	-1.0504	-1.3177	-0.1294	-0.1865	0.5591	-0.1595	0.0438	0.4084	0.1765	0.3986	-6.8795	1.6136	-38.7129
8	1.1785	0.5502	0.1504	6.2849	0.4886	4.9656	-0.433	0.0947	0.1036	-0.3882	0.4083	0.1527	-0.5551	0.4847	0.0531	0.3246	0.0291	0.0139	0.2531	0.1289	0.1519	-12.0192	-4.7111	-37.065
9	1.2445	0.8752	0.0276	2.0898	-0.2671	2.4451	0.0005	0.3449	0.2606	-0.0214	-0.1456	0.1928	-0.3853	-0.2462	0.0026	0.1337	0.0635	0.0038	0.1766	0.0944	0.1196	-19.4323	-10.3184	-40.7949
10	3.9	-2.5732	5.3619	5.9269	-4.3908	7.542	0.6367	0.422	-0.3968	-1.0825	-0.3746	-0.3711	0.7376	0.2842	-0.0158	0.2998	0.1152	0.0474	0.239	0.0419	0.1793	-13.5608	-20.7177	-38.3388
11	0.245	0.0838	0.4328	1.7892	2.5566	4.058	0.1234	-0.1421	-1.1075	-0.7575	-0.3571	-0.5534	1.1112	0.5445	0.2793	0.2736	0.0387	0.0116	0.183	0.0363	0.4829	-6.0889	-23.9279	-30.9192
12	7.014	-3.7672	1.7174	6.2126	-2.3223	3.6035	-0.1901	-0.9	-0.7514	0.1049	0.4646	0.3909	0.3066	-0.0358	-0.0766	0.2339	-0.0269	0.032	0.1981	0.0846	0.0904	-22.9943	-19.6525	-31.3612
13	1.5164	-0.1835	2.0306	2.0738	-0.3772	3.1093	-0.1241	-0.5097	0.0288	0.391	0.1267	-0.0118	-0.1385	-0.0082	0.0344	0.1983	0.0185	0.0162	0.2874	0.0181	0.0225	-20.397	-10.1231	-29.5433
14	5.4741	0.3113	0.9556	7.0714	-5.0986	4.8532	-0.2396	0.1754	0.032	-0.1022	-0.2716	-0.4212	0.0234	1.0528	0.4963	0.126	0.0958	0.0126	0.2657	-0.035	0.1857	-3.0618	-13.2376	-33.6454
15	7.1539	2.0731	-1.4095	4.1297	-1.5362	3.3899	0.0946	0.3129	0.6751	0.0456	0.469	0.5336	-0.8474	-0.3328	-0.5761	1.03	-0.0279	-0.0126	0.2999	0.1337	0.3214	-16.0881	13.5841	-22.6815
16	7.6573	-2.3565	-4.823	3.8004	0.24	8.3486	0.2354	0.8587	-0.0417	-0.5603	-0.3285	0.1927	-0.8905	-0.0779	-0.0921	0.6369	-0.1424	-0.0928	0.4086	0.0073	0.1429	-14.223	5.54	-20.2161
17	2.6514	-0.3929	1.5319	2.0587	-1.951	8.0231	0.3899	-0.1096	0.0558	-0.1894	-0.0089	-0.0393	0.0768	0.3022	-0.2374	0.306	-0.121	0.0338	0.5008	-0.0434	0.1433	-8.8699	-2.9571	-23.9594
18	4.1404	3.0898	1.2853	8.1332	2.119	3.6144	0.0706	0.1753	0.266	-0.0517	0.4293	-1.0961	-0.4723	1.1744	-0.1148	0.4439	-0.3685	0.1401	0.7912	-0.1565	0.4289	3.6997	2.3259	-19.5111
19	4.2614	2.7167	2.0279	2.9977	0.9521	2.8886	0.4175	-0.0595	-0.1118	0.5872	0.0121	-0.3574	0.0916	1.0222	-0.3638	0.3969	0.1277	-0.0124	0.8107	-0.145	0.1523	-0.5837	-8.3036	-14.6726
20	6.7237	1.6711	4.3955	3.7525	2.1697	3.8618	0.0811	-0.4076	-0.1211	0.5434	0.2163	-0.1622	-0.2922	0.4323	-0.1467	0.3701	-0.056	0.024	0.4111	-0.0427	0.1095	-9.4079	-3.8957	-12.6592
21	1.3654	-0.4984	0.3093	2.7361	0.7153	6.0396	-0.132	0.0577	0.0649	-0.0616	-0.2574	0.041	-0.8369	0.0805	0.0941	0.7438	-0.4133	0.0773	0.7375	-0.1628	0.2653	-2.5128	12.2636	-16.6243
22	1.2642	-2.0502	0.1764	5.8847	-3.4087	3.8337	-0.057	0.424	-0.7272	0.1331	0.2168	-0.1376	0.9258	0.4453	-0.2337	0.7706	0.0873	-0.067	0.4023	-0.1521	0.3894	-25.5262	-11.7081	11.5485
23	4.4677	0.7897	0.3945	3.025	-1.0968	4.5794	0.118	0.3631	-0.0144	-0.4185	0.1672	0.0933	-0.1181	-0.2333	-0.1998	0.3453	0.0988	-0.0379	0.2563	0.0012	0.1098	-32.1844	2.5433	12.9873
24	3.7621	0.5873	-1.0216	1.7554	-0.1198	1.8157	0.1798	-0.5115	0.5867	0.1161	0.1527	0.3028	-0.8238	-0.3177	0.2306	0.6791	0.3091	0.0255	0.3919	0.0989	0.2907	-32.0156	13.9657	19.2583
25	3.5348	0.3709	-1.056	3.1422	-1.325	4.7189	0.1276	0.2774	-0.0331	-0.004	0.1053	0.2024	-0.4961	-0.3986	-0.223	0.329	0.0771	-0.0249	0.2777	0.0759	0.1251	-31.1473	1.3887	19.3998
26	5.2349	4.2564	1.2279	4.1934	0.1226	2.7531	-0.0147	0.2096	-0.014	-0.3239	0.3033	-1.0677	-0.0288	1.0753	-0.2295	0.2742	0.0273	0.1935	0.532	0.03	0.5439	-14.6074	-11.63	-55.9035
27	4.6203	0.3322	-0.9658	1.7497	-0.5615	3.2886	0.0337	0.2063	0.1726	-0.182	-0.1926	-0.3544	0.1473	0.6742	0.2011	0.2071	-0.0778	0.079	0.2041	0.0286	0.1853	-20.8485	-6.9492	-53.8499
28	4.1789	0.3254	-2.2123	3.6552	0.2665	3.6902	-0.0102	-0.2119	0.331	-0.151	0.2608	-0.2348	-0.482	0.2801	-0.1433	0.1405	-0.0425	-0.0147	0.0927	-0.0248	0.1575	-29.1475	-1.6343	-57.5988
29	1.3166	1.0406	-2.2027	5.2114	-4.8252	7.759	-0.1639	0.3312	-0.4275	-0.6206	0.2266	0.4514	0.0945	-0.4732	-0.1306	0.1362	-0.0025	0.027	0.1499	-0.0639	0.2546	-37.7599	-9.9736	-55.392
30	4.7756	-1.7031	2.3513	4.145	1.8638	3.2224	-0.397	-0.0134	-0.6448	0.3725	0.0996	0.66	0.1559	-0.392	-0.0047	0.1953	-0.0295	0.1012	0.1517	-0.0249	0.4175	-38.8649	-18.0477	-47.8897
31	5.6337	2.8491	-1.7914	5.0366	-2.3689	3.7646	0.2486	-0.0182	0.0678	0.5271	-0.2767	0.4835	-0.331	-0.2161	0.0401	0.0693	0.0348	0.0262	0.1451	-0.0388	0.187	-39.0135	-0.7163	-48.1858
32	2.2986	1.3747	-0.2829	6.1355	-2.2276	2.5782	-0.0078	-0.3204	0.0848	0.4356	-0.0858	-0.1708	-0.1804	0.1069	0.0511	0.1482	0.0674	-0.0067	0.0912	-0.0278	0.0973	-29.1341	-0.8329	-46.3227
33	6.8421	0.2923	-4.5239	4.6198	-1.1565	6.3458	-0.3126	0.1711	-0.842	-0.2316	-0.5195	-0.2638	0.0811	0.4891	0.4303	0.1661	-0.0341	0.0199	0.1508	-0.0529	0.266	-27.8264	-18.1884	-50.5847
34	3.2011	-2.1445	-0.2732	3.8736	-0.6574	1.5503	0.0589	-0.2173	-0.4406	0.5822	0.4217	-1.1406	0.5692	0.96	-0.384	0.3547	0.151	-0.2249	0.5695	-0.097	0.4817	-47.0809	-38.5739	-28.4583
35	2.5094	-0.219	0.1564	2.3122	-1.3738	2.8191	-0.0988	-0.3423	0.0676	0.3746	0.1227	-0.1962	0.1283	0.0232	-0.0171	0.1961	0.121	-0.1537	0.1708	-0.01	0.0738	-62.6001	-34.9822	-29.8549
36	1.212	-0.5557	-0.0284	7.1937	-2.8399	3.0213	0.268	-0.0301	0.0169	-0.8063	-0.1724	0.4108	0.5223	-0.4679	0.0059	0.1079	0.0324	0.0057	0.3637	-0.05	0.1629	-73.2436	-38.1811	-36.2975
37	2.0604	0.2586	-0.6965	4.9884	-1.0133	3.1512	-0.0163	-0.1357	0.1318	-0.1374	0.06	-0.088	0.193	-0.2799	-0.051	0.1286	0.0162	0.023	0.1876	-0.0076	0.0863	-60.9143	-36.1487	-36.4055
38	3.0093	3.8391	-0.7522	6.7363	0.6402	1.5792	0.2352	-0.3397	-0.9992	0.064	0.1319	-0.0575	0.5477	-0.1266	0.002	0.634	0.0568	-0.0035	0.1714	0.1883	0.4675	-43.4243	-54.6962	-44.6321
39	6.0226	-0.5496	-0.8328	6.8274	-2.9137	5.6142	0.0567	-0.2659	-0.532	0.2478	-0.0524	0.1794	1.3303	-0.3584	0.0146	0.4291	-0.0617	-0.021	0.257	0.0752	0.1206	-48.7864	-49.0972	-47.4921
40	2.0832	-0.2223	-1.1726	2.4469	0.3542	3.4925	-0.1559	-0.1086	0.0459	-0.024	0.0222	0.2548	0.377	-0.3615	0.0356	0.174	-0.0146	-0.0641	0.2157	0.0616	0.1249	-51.5909	-38.5358	-43.6273
41	5.4568	-0.2823	-4.3236	1.803	-0.7555	5.5693	0.3449	-0.9186	-0.0302	0.3193	-0.0064	-0.5111	-0.3588	0.4858	-0.2477	0.189	-0.0316	-0.0767	0.1581	-0.0345	0.241	-41.5101	-32.1115	-46.2858
42	5.925	-3.7197	2.898	4.4668	1.3549	6.1455	0.223	0.0621	0.0923	-0.2004	-0.1395	-0.5267	-0.5377	0.5051	0.0209	0.2057	-0.1354	0.0152	0.169	-0.0525	0.4714	-33.527	-32.9866	-53.8006
43	5.2914	0.8354	-1.8365	1.4547	-0.571	2.076	-0.155	0.5439	0.2242	-0.2568	0.2263	0.0848	-0.0872	-0.4659	0.0013	0.1953	0.0128	-0.0415	0.0788	-0.0006	0.1473	-51.043	-29.2968	-53.3426
44	7.4074	2.7388	-5.8448	4.776	0.0634	6.3306	0.1623	0.2884	-0.0891	-0.1405	-0.1106	-0.004	0.067	-0.3949	-0.0114	0.1455	0.0514	-0.0551	0.1186	0.0043	0.113	-54.7348	-39.9566	-53.5425
45	5.1642	-1.3785	1.4522	5.2358	-0.2916	2.4692	0.1519	0.0105	-0.1219	-0.0162	-0.1134	-0.2324	0.3017	0.3114	-0.116	0.1292	0.0017	0.0036	0.075	-0.034	0.2271	-36.8073	-41.2158	-52.9841

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 1:12 )	A	1 - 12
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 17:29 )	A	17 - 29
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 30:52 )	A	30 - 52
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 53:81 )	A	53 - 81
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 82:105 )	A	82 - 105
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 106:122 )	A	106 - 122
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 1:17 )	B	1 - 17
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 18:29 )	B	18 - 29
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 30:39 )	B	30 - 39
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 40:52 )	B	40 - 52
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 53:57 )	B	53 - 57
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 58:81 )	B	58 - 81
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 82:105 )	B	82 - 105
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 106:122 )	B	106 - 122
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 1:12 )	C	1 - 12
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 13:29 )	C	13 - 29
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 30:39 )	C	30 - 39
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 40:57 )	C	40 - 57
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 58:81 )	C	58 - 81
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 82:105 )	C	82 - 105
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 106:122 )	C	106 - 122
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 1:16 )	D	1 - 16
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 17:57 )	D	17 - 57
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 58:81 )	D	58 - 81
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 82:122 )	D	82 - 122
26	X-RAY DIFFRACTION	26	( CHAIN F AND RESID 1:16 )	F	1 - 16
27	X-RAY DIFFRACTION	27	( CHAIN F AND RESID 17:29 )	F	17 - 29
28	X-RAY DIFFRACTION	28	( CHAIN F AND RESID 30:39 )	F	30 - 39
29	X-RAY DIFFRACTION	29	( CHAIN F AND RESID 40:52 )	F	40 - 52
30	X-RAY DIFFRACTION	30	( CHAIN F AND RESID 53:57 )	F	53 - 57
31	X-RAY DIFFRACTION	31	( CHAIN F AND RESID 58:81 )	F	58 - 81
32	X-RAY DIFFRACTION	32	( CHAIN F AND RESID 82:105 )	F	82 - 105
33	X-RAY DIFFRACTION	33	( CHAIN F AND RESID 106:122 )	F	106 - 122
34	X-RAY DIFFRACTION	34	( CHAIN E AND RESID 1:17 )	E	1 - 17
35	X-RAY DIFFRACTION	35	( CHAIN E AND RESID 18:57 )	E	18 - 57
36	X-RAY DIFFRACTION	36	( CHAIN E AND RESID 58:81 )	E	58 - 81
37	X-RAY DIFFRACTION	37	( CHAIN E AND RESID 82:122 )	E	82 - 122
38	X-RAY DIFFRACTION	38	( CHAIN G AND RESID 1:12 )	G	1 - 12
39	X-RAY DIFFRACTION	39	( CHAIN G AND RESID 13:29 )	G	13 - 29
40	X-RAY DIFFRACTION	40	( CHAIN G AND RESID 30:39 )	G	30 - 39
41	X-RAY DIFFRACTION	41	( CHAIN G AND RESID 40:52 )	G	40 - 52
42	X-RAY DIFFRACTION	42	( CHAIN G AND RESID 53:57 )	G	53 - 57
43	X-RAY DIFFRACTION	43	( CHAIN G AND RESID 58:82 )	G	58 - 82
44	X-RAY DIFFRACTION	44	( CHAIN G AND RESID 83:100 )	G	83 - 100
45	X-RAY DIFFRACTION	45	( CHAIN G AND RESID 101:122 )	G	101 - 122

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