PDB-8bdw: Crystal structure of CnaB2 domain from Lactobacillus plantarum

ID or keywords:

Entry

Database: PDB / ID: 8bdw

Title

Crystal structure of CnaB2 domain from Lactobacillus plantarum

Components

Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

Keywords

PEPTIDE BINDING PROTEIN / CnaB domain / isopeptide bond / Catcher/Tag pair / protein ligation

Function / homology

Function and homology information

cell adhesion / extracellular region / membrane
Similarity search - Function

Biological species

Lactiplantibacillus plantarum (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.86 Å

Authors

Taberman, H. / Hakanpaa, J. / Linder, M.B. / Aranko, A.S.

Funding support

Finland, 2items

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2023
Title: Biomolecular Click Reactions Using a Minimal pH-Activated Catcher/Tag Pair for Producing Native-Sized Spider-Silk Proteins.
Authors: Fan, R. / Hakanpaa, J. / Elfving, K. / Taberman, H. / Linder, M.B. / Aranko, A.S.

History

Deposition	Oct 20, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 22, 2023	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2023	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 11, 2023	Group: Advisory / Derived calculations Category: pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8bdw.cif.gz	456.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8bdw.ent.gz	384.8 KB	Display	PDB format
PDBx/mmJSON format	8bdw.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8bdw_validation.pdf.gz	540.6 KB	Display	wwPDB validaton report
Full document	8bdw_full_validation.pdf.gz	555.5 KB	Display
Data in XML	8bdw_validation.xml.gz	60.1 KB	Display
Data in CIF	8bdw_validation.cif.gz	84.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bd/8bdw ftp://data.pdbj.org/pub/pdb/validation_reports/bd/8bdw	HTTPS FTP

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Related structure data

Related structure data	3phsS S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

B: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

C: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

D: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

E: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

F: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

G: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

H: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

I: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

J: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

K: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

L: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

hetero molecules

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

1

A: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

C: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

E: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

F: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

I: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

J: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

K: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

hetero molecules

A: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

C: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

E: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

F: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

I: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

J: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

K: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

hetero molecules

B: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

D: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

G: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

H: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

L: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

hetero molecules

B: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

D: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

G: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

H: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

L: Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor

hetero molecules

defined by author&software
Evidence: mass spectrometry
247 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	120.060, 120.060, 230.915
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21
Symmetry operation	#1: x,y,z #2: -y,x-y,z+2/3 #3: -x+y,-x,z+1/3 #4: x-y,-y,-z+1/3 #5: -x,-x+y,-z+2/3 #6: y,x,-z

#1: Protein	Cell surface adherence protein,collagen-binding domain, LPXTG-motif cell wall anchor / CnaB2 Mass: 9999.095 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lactiplantibacillus plantarum (bacteria) Gene: lp_2578 / Production host: Escherichia coli (E. coli) / References: UniProt: F9UR90
#2: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 31 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1266 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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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 Å³/Da / Density % sol: 69.28 %
Crystal grow	Temperature: 292.15 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: 1.5 M ammoniumsulfate, 0.1 M Tris-HCl pH 8.5 / Temp details: RT

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9802 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Mar 24, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9802 Å / Relative weight: 1
Reflection	Resolution: 1.863→104 Å / Num. obs: 158616 / % possible obs: 98.46 % / Redundancy: 9.4 % / B_iso Wilson estimate: 30.34 Å² / CC_1/2: 0.999 / CC star: 1 / R_merge(I) obs: 0.077 / R_pim(I) all: 0.026 / R_rim(I) all: 0.081 / Net I/σ(I): 17.85
Reflection shell	Resolution: 1.863→1.93 Å / Redundancy: 4.5 % / R_merge(I) obs: 0.848 / Mean I/σ(I) obs: 1.18 / Num. unique obs: 13576 / CC_1/2: 0.73 / CC star: 0.919 / R_pim(I) all: 0.405 / R_rim(I) all: 0.947 / % possible all: 85.01

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Processing

Software

Name	Version	Classification
PHENIX	V1.18RC4-3812-000	refinement
MxCuBE		data collection
XDS		data reduction
Aimless		data scaling
PHASER		phasing
ARP/wARP		model building
Coot	v0.9.8.3	model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Homology model built with SwissModel using 3PHS as starting model

3phs

Resolution: 1.86→104 Å / Cross valid method: FREE R-VALUE
Stereochemistry target values: GEOSTD + MONOMER LIBRARY + CDL V1.2
Details: Isotropic individual temperature factors were refined, with the TLS parameters (67 groups) added in the final stages of refinement.

	R_factor	Num. reflection	% reflection
R_free	0.187	-	-
R_work	0.154	-	-
obs	-	158501	99.9 %

Displacement parameters

B_iso mean: 36.86 Å²

Refinement step

Cycle: LAST / Resolution: 1.86→104 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8176	0	214	1266	9656

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.02	8844
X-RAY DIFFRACTION	f_angle_d	1.458	12120
X-RAY DIFFRACTION	f_dihedral_angle_d	16.416	3113
X-RAY DIFFRACTION	f_chiral_restr	0.101	1561
X-RAY DIFFRACTION	f_plane_restr	0.008	1527

LS refinement shell

Resolution: 1.863→1.93 Å

	R_factor	Num. reflection	% reflection
R_free	0.3068	-	-
R_work	0.3001	-	-
obs	-	13576	85.01 %

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	0.3976	0.0633	0.1173	0.3048	0.5442	0.7668	0.081	-0.0436	-0.0306	-0.1308	-0.0953	0.0374	0.0316	0.0787	0	0.3235	-0.0012	0.0152	0.299	-0.0261	0.3461	7.5467	15.8551	-27.7786
2	0.6712	0.6776	-0.566	0.7387	-0.5925	0.4968	-0.1164	0.1383	-0.468	-0.5303	-0.0137	-0.246	-0.2804	-0.1801	-0.1648	0.515	0.0718	-0.0074	0.3426	-0.1227	0.3186	17.6436	13.8787	-42.0057
3	0.1036	0.1096	0.0239	0.0817	0.021	-0.0023	0.0586	-0.2156	-0.1008	0.015	-0.1041	-0.0114	0.1491	0.0416	-0.0002	0.3501	0.0033	0.0031	0.3194	-0.029	0.325	14.4946	15.4814	-25.3067
4	0.0389	-0.0373	-0.0108	0.0638	-0.0032	0.0284	0.1924	-0.1738	0.1517	0.1771	-0.0515	0.1765	0.0421	0.207	0.0004	0.3627	-0.0001	0.0175	0.3422	-0.0341	0.3499	13.9625	23.7771	-29.6063
5	0.9251	-0.2657	0.1862	0.1474	0.0489	0.0764	0.0321	0.1235	-0.1827	-0.0244	-0.1198	0.063	0.0603	-0.1922	-0	0.3617	-0.0209	-0.0141	0.2996	-0.0498	0.3055	8.7552	12.0395	-32.865
6	0.6737	0.1555	0.0462	0.0256	0.0023	0.1918	0.5183	-0.0215	0.8535	-0.3676	-0.4498	-0.5351	-0.2045	0.0159	-0.0221	0.4758	0.0418	0.1179	0.3084	0.0896	0.5652	9.4672	32.7495	-36.3816
7	-0.013	0.0347	-0.1282	0.0125	-0.0385	0.1361	0.1023	0.3337	-0.0058	-0.3619	0.0086	0.1787	0.1392	-0.1603	0.001	0.3751	-0.0788	-0.0199	0.333	-0.0344	0.3971	1.6582	10.57	-27.8222
8	0.2071	-0.2033	-0.2756	0.2703	0.372	0.4097	0.1251	-0.0158	-0.1048	0.0008	0.2433	0.4446	0.0953	-0.2905	-0.0003	0.4263	-0.0625	-0.026	0.2649	0.0356	0.3347	79.9841	32.4847	-58.8623
9	0.2978	-0.0208	-0.1228	0.273	0.0753	0.0428	0.1642	0.0323	0.1157	0.0179	-0.1168	-0.0474	-0.1023	0.1329	0	0.3962	-0.0822	-0.0158	0.2789	-0.0161	0.3383	86.4402	36.659	-62.0263
10	0.1215	0.0849	-0.1247	0.0396	-0.0709	0.0951	-0.0742	-0.1484	-0.0201	-0.1779	0.0256	0.0057	0.5213	-0.3334	0.0001	0.4404	-0.0199	-0.0363	0.2955	0.0031	0.3198	83.9764	27.613	-57.3114
11	0.5596	-0.3634	-0.1949	0.2131	0.0557	0.0576	0.0914	-0.0508	0.2369	0.0088	-0.0716	-0.0362	-0.1519	0.2773	0	0.5056	-0.0889	-0.0403	0.2815	-0.0089	0.347	86.8112	41.9186	-61.5108
12	0.3813	-0.0755	0.0009	0.0651	0.0234	0.1205	0.0179	-0.4598	-0.2237	0.071	0.0135	0.0308	-0.2282	-0.2315	-0.0033	0.4978	-0.0817	-0.0289	0.3769	0.0543	0.3288	80.483	29.6038	-48.4307
13	1.2716	-0.082	0.0376	0.0815	0.0174	0.0251	0.1259	-0.1767	0.226	-0.0245	0.0574	0.2313	-0.3054	0.123	0.0086	0.4927	-0.0021	0.0039	0.1869	-0.0199	0.3417	79.2066	43.9084	-63.6221
14	0.0935	0.202	-0.1213	0.2708	-0.1699	0.2403	-0.0718	0.0061	0.0012	0.1344	0.0863	0.0773	0.031	-0.0431	0.0024	0.2676	0.0999	0.0107	0.2336	-0.0103	0.2543	42.8158	35.2526	-33.7793
15	0.6964	-0.4807	-0.4502	0.3128	0.3603	0.3468	0.0541	0.1	0.0954	0.1036	0.0244	-0.0409	-0.198	0.0409	0.0001	0.3218	0.0632	-0.0001	0.2412	0.0056	0.271	45.5775	46.9864	-35.2038
16	0.2517	0.0042	0.0233	0.0257	0.0375	0.021	-0.1274	-0.2327	-0.2506	-0.0183	0.3639	0.4744	0.0804	-0.2345	0.0015	0.3225	0.1107	0.0079	0.2467	0.0126	0.3129	36.4285	45.534	-32.6437
17	0.302	0.1927	0.1416	0.4803	0.4959	0.3278	0.0741	0.198	-0.0049	-0.1198	-0.0402	-0.1603	0.0446	0.2114	-0	0.3035	0.1069	0.0072	0.2597	0.0028	0.2455	50.1479	40.7716	-38.5943
18	0.3016	0.035	0.3613	0.3516	-0.3151	0.6749	-0.0628	0.2282	-0.1017	-0.2188	-0.0023	0.5106	0.0024	-0.1501	-0.0798	0.3359	0.1298	-0.0287	0.2671	0.0082	0.3702	31.6979	44.4244	-41.0385
19	0.1597	0.2588	-0.207	0.3805	-0.231	0.5727	0.1846	-0.0837	-0.3615	-0.2441	-0.087	0.0399	-0.1157	0.0646	0.0403	0.3251	0.099	0.0074	0.2196	-0.0337	0.3037	47.2768	33.4956	-38.1545
20	0.4756	0.1939	-0.1871	0.5635	-0.0736	0.066	-0.0431	0.2164	0.1596	-0.2054	-0.1317	-0.1039	-0.0357	0.599	-0.0041	0.4324	0.027	0.0256	0.333	-0.035	0.305	66.8614	34.5598	-63.5508
21	0.3239	-0.194	-0.0296	0.1082	-0.0202	0.4938	0.1028	-0.1073	-0.0493	-0.0222	-0.0269	0.0111	-0.0979	-0.0816	0.0002	0.4056	0.0312	0.0214	0.2138	-0.0242	0.3083	60.3882	34.622	-58.3403
22	0.7746	0.1166	-0.1407	0.1516	-0.3089	0.2451	-0.105	-0.1018	0.1637	0.0219	0.0553	0.0122	-0.1615	-0.018	0	0.4476	0.0383	-0.0065	0.2215	-0.024	0.3011	61.6379	37.2352	-60.1187
23	1.3347	1.2317	0.9952	1.3879	0.932	0.7257	0.1567	1.2965	0.0235	-0.071	-0.0276	-0.5306	0.1269	0.0961	0.2611	0.4629	0.0232	0.0599	0.5632	0.1164	0.3085	68.4141	39.6034	-76.6983
24	0.7948	-0.1633	-0.074	0.1654	-0.0057	0.0332	0.256	-0.1486	0.5218	0.0257	0.3902	0.144	-0.3587	0.1756	0.1042	0.4582	-0.0141	0.0072	0.2912	-0.0833	0.3147	67.9523	37.9759	-52.7916
25	0.4446	-0.2636	0.2105	0.1739	-0.2424	0.346	0.1572	-0.1434	-0.1223	0.4505	-0.135	-0.2183	0.3729	-0.0339	-0.0001	0.3514	0.0191	-0.0022	0.2642	-0.0137	0.2967	57.0665	50.1158	-15.3054
26	0.3997	0.2599	-0.2936	0.2884	-0.0868	0.1663	-0.0118	0.0057	0.0851	-0.1133	-0.1021	-0.0046	-0.0825	0.035	-0.0001	0.303	0.0393	0.009	0.2894	0.002	0.2849	56.2043	56.1071	-20.641
27	0.0553	-0.0065	0.0593	0.1042	-0.069	0.0523	0.0738	-0.0132	-0.0074	0.4355	-0.2047	0.1585	0.2746	-0.0527	0.0001	0.3372	0.046	0.0049	0.3216	-0.0368	0.2981	53.0396	46.075	-19.2811
28	0.6536	0.3308	0.6301	0.1679	0.1931	0.4242	0.0381	0.0986	0.0216	-0.2626	-0.0843	-0.055	-0.122	0.195	0	0.305	0.0335	0.0373	0.3318	-0.0005	0.303	61.0461	56.1841	-22.1229
29	1.4305	0.4273	0.5637	0.2889	0.5218	0.9229	0.1271	-0.3895	-0.2528	-0.0302	-0.1888	0.0875	1.1528	-0.0535	-0.0693	0.5804	0.1084	-0.0087	0.1486	0.015	0.322	59.3548	35.9829	-17.1264
30	0.0639	-0.0112	-0.0571	0.0463	0.0464	0.134	0.0413	0.1731	-0.1277	-0.4528	-0.1432	-0.5397	-0.0634	0.2372	-0.0003	0.286	-0.018	-0.0375	0.3227	-0.0032	0.3446	62.7269	59.4221	-14.587
31	0.2202	-0.2119	-0.0906	0.5907	0.2938	0.1181	0.1827	-0.1927	-0.0726	-0.0809	-0.2261	0.0972	0.6017	0.6589	-0	0.3128	-0.0276	-0.0133	0.4346	-0.0001	0.3183	-3.3203	23.3261	-20.6312
32	0.1348	0.0557	0.2466	0.0164	0.0987	0.4547	0.1134	-0.0572	-0.0473	-0.032	-0.0845	-0.0103	-0.0881	-0.0898	-0	0.2325	-0.0178	-0.0149	0.3816	-0.0418	0.3246	-8.7995	28.6876	-23.4019
33	0.2759	-0.5413	-0.1	0.5595	0.3326	0.3349	0.0394	0.1505	-0.113	0.0217	-0.0929	0.01	0.0716	-0.1564	0	0.2581	-0.0516	-0.0377	0.4487	-0.0347	0.3313	-9.8493	26.5607	-23.2991
34	0.2242	-0.0583	-0.2185	0.0214	0.0425	0.1345	-0.1275	-0.3159	-0.4257	-0.0532	0.2137	0.0511	0.4037	0.1238	-0.0002	0.3921	-0.0466	0.0156	0.4771	0.0242	0.3993	-6.2854	14.7936	-14.6143
35	0.1918	0.1113	-0.1314	0.0529	-0.0583	0.141	0.1306	0.3057	-0.3075	-0.0766	-0.1366	0.3292	0.199	-0.0568	-0.0155	0.3742	0.0016	-0.0414	0.4811	-0.0702	0.3026	-6.3068	25.7873	-33.3242
36	0.1231	-0.1654	-0.271	0.5128	0.0561	0.6645	-0.1125	-0.1539	-0.3522	-0.0956	0.1159	-0.2096	-0.0335	0.0921	0	0.2769	0.0808	0.0275	0.2456	-0.024	0.3062	48.4158	14.9395	-52.9065
37	0.4361	0.0881	-0.0857	0.1541	0.0803	-0.1698	-0.1032	0.0304	-0.0355	-0.0136	0.1144	-0.1213	-0.0475	-0.0477	0.0001	0.3612	0.0706	0.01	0.2471	-0.0152	0.2566	43.9753	21.1594	-56.3829
38	0.1668	0.3871	-0.0139	0.0443	-0.1808	0.0921	-0.0651	0.0473	-0.0899	-0.0766	0.0647	-0.049	-0.0469	0.0254	-0	0.319	0.0747	0.0167	0.2662	-0.0257	0.2629	43.6339	20.8925	-54.7253
39	0.0687	0.2246	0.0392	0.4914	0.1415	0.0801	-0.0795	-0.1907	0.0139	0.302	0.0391	-0.2948	-0.0603	0.0462	-0.0003	0.2966	0.092	-0.0319	0.2505	-0.0147	0.3225	55.6701	18.3004	-44.888
40	0.0328	-0.0731	0.0019	0.0429	0.1032	0.0704	-0.0339	-0.3049	0.1101	0.1429	0.0705	0.0873	-0.0572	-0.1493	0.0001	0.29	0.0565	0.023	0.2783	0.035	0.3346	36.6217	14.4701	-52.7605
41	0.4782	-0.1468	-0.5415	0.465	0.125	0.3903	-0.0441	0.0478	-0.0581	-0.0661	0.1114	-0.0948	0.0206	-0.1371	0.0003	0.3093	0.0627	0.0019	0.2452	-0.0017	0.2526	46.1653	-1.6314	-47.1032
42	0.3093	-0.4001	0.2372	0.5273	-0.116	0.2782	-0.0205	-0.0139	-0.0102	0.1176	0.0581	0.0858	0.0084	-0.1423	0	0.3125	0.0512	0.031	0.2695	0.0019	0.2751	44.5086	-1.9311	-44.6311
43	0.2726	0.2594	-0.0403	0.3637	-0.0664	0.1102	-0.1233	0.1041	0.0538	-0.3671	0.1589	0.3399	-0.2115	-0.3216	0.0025	0.3833	0.0258	-0.0253	0.3736	-0.0011	0.3097	36.1982	-0.6197	-56.5984
44	0.1085	0.0468	-0.0813	0.0194	-0.0333	0.0472	-0.2631	0.0251	0.2075	0.0924	-0.134	-0.0069	0.138	-0.0522	-0.0009	0.3922	0.0585	0.0129	0.2295	-0.0326	0.296	42.9018	5.3565	-47.7995
45	0.8921	-0.2134	1.6024	1.3188	-1.1351	3.2874	0.2245	-1.028	-0.5303	0.6858	-0.1931	0.7652	0.0252	0.2866	-0.0409	0.5679	0.0434	0.0051	0.5946	0.0729	0.2616	50.3073	7.0067	-27.514
46	0.5927	-0.241	-0.2585	1.0301	0.3558	0.7105	-0.0707	0.027	-0.0334	0.2096	0.113	0.0879	0.0027	-0.0247	0.0006	0.2969	0.0712	0.0127	0.2398	-0.0108	0.2583	31.3696	23.5901	-35.362
47	0.6755	0.365	-0.2348	0.1381	-0.4009	0.4862	-0.0314	0.0192	-0.0158	0.0322	0.0067	0.0401	0.0115	-0.0309	0	0.323	0.0956	0.0192	0.2272	-0.033	0.277	33.0242	21.6796	-36.8984
48	0.0483	0.0115	-0.0398	0.3965	-0.031	0.0253	0.4106	-0.3812	-0.4887	0.4522	-0.1182	-0.5468	0.2422	0.0709	0.2465	0.5343	0.1244	-0.1647	0.3592	0.0275	0.4409	47.1034	21.4622	-25.2051
49	0.1939	0.0565	-0.2081	0.2023	-0.0854	0.2568	-0.0195	0.3064	-0.3023	-0.0014	0.1155	0.1091	0.0274	0.2186	0.0031	0.3416	0.0491	0.0078	0.2899	-0.0058	0.259	31.6836	29.2391	-44.5227
50	0.3092	-0.2024	0.1099	0.6864	0.6317	0.7188	-0.1691	0.0514	0.0287	-0.0547	0.0443	-0.0427	0.1888	0.0698	-0.0014	0.3921	0.0643	0.0233	0.245	0.0486	0.3305	35.3784	0.3684	0.4224
51	0.2201	0.2366	0.2015	0.6236	0.5761	0.842	0.0178	-0.2209	0.0608	0.1133	-0.0368	0.0589	0.1739	0.0423	-0	0.409	0.0703	0.032	0.2437	0.0298	0.3572	34.6503	0.9952	2.5497
52	0.0475	-0.011	-0.0462	0.047	0.0492	0.0465	-0.3468	0.1794	0.1229	-0.1564	0.2566	-0.1177	0.1819	0.082	-0.0004	0.4816	0.1532	0.0326	0.3125	0.0158	0.3732	44.1787	0.5686	-3.2784
53	1.0429	0.5192	0.7324	1.2538	0.8621	0.7412	-0.1346	0.657	0.224	-0.492	-0.2554	0.0462	-0.5016	0.7621	-0.0949	0.3727	-0.0352	0.0654	0.4629	0.117	0.3634	48.338	10.2426	-7.8452
54	0.4605	0.2034	0.1843	0.5747	-0.4586	0.6458	-0.1212	-0.0554	-0.3211	-0.1704	0.0514	-0.397	0.6923	0.3588	0.0768	0.6046	-0.0228	0.0225	0.1623	-0.0113	0.3384	29.1762	-5.4369	-3.906
55	0.1002	0.1884	0.0129	0.5702	-0.391	0.5087	-0.0537	-0.4988	-0.108	0.1262	0.0411	0.2717	0.1444	-0.072	-0.0002	0.385	0.0543	0.0496	0.296	-0.0324	0.3785	27.2876	5.8442	-14.3878
56	0.4055	-0.2894	-0.0538	0.2983	0.1555	0.093	-0.0388	0.0729	0.173	-0.0418	-0.111	-0.0126	0.227	0.0507	-0.0002	0.3583	0.0315	0.0258	0.2418	-0.0118	0.2764	29.7607	5.8998	-22.3529
57	0.0893	0.0141	-0.0502	0.1476	0.1651	0.0936	0.084	-0.4178	0.5751	-0.0646	-0.114	0.192	0.1074	-0.019	-0.0001	0.3884	0.0026	0.0399	0.2745	-0.0083	0.3466	22.2921	8.7762	-16.354
58	0.1102	-0.1054	0.2148	0.0222	-0.0996	0.6183	0.0375	0.1923	-0.0841	-0.061	-0.009	-0.019	0.3639	0.0707	0	0.4313	0.0516	0.0153	0.2535	-0.0373	0.3628	30.918	1.5355	-22.8201
59	0.2328	-0.8392	0.2011	3.0312	-0.6769	0.1432	0.0326	0.2547	0.1296	0.6772	-0.0104	0.0725	-0.152	-1.0348	-0.0826	0.3941	-0.0585	0.128	0.6057	-0.0167	0.2949	14.499	2.6553	-9.2238
60	1.3355	0.0263	0.6293	0.1413	0.4249	1.4939	-0.053	-0.2435	-0.5531	-0.1618	-0.0696	-0.0075	0.7898	-0.122	0.1947	0.4917	0.1394	0.0515	0.2531	0.0334	0.3459	37.8963	0.46	-17.9933
61	0.6964	-0.3057	0.1234	0.4252	0.4337	0.5345	-0.2905	-0.0732	-0.0588	-0.4416	0.0706	0.1615	0.4067	0.0578	-0.0006	0.44	0.0304	0.0431	0.2307	-0.003	0.3252	45.0865	25.201	-79.0853
62	0.077	-0.0151	0.0155	0.0815	0.0973	0.0487	-0.1919	0.1734	-0.2198	-0.007	0.1145	-0.0536	-0.3687	0.2781	0.0001	0.4247	0.0136	0.0027	0.261	0.0193	0.2859	51.2735	35.561	-86.8553
63	0.1853	-0.2521	0.2484	0.2341	-0.2484	0.3149	-0.1694	-0.1121	-0.0648	0.0636	-0.0069	0.0359	-0.1156	0.0695	-0.0001	0.3534	0.0419	0.0138	0.2552	-0.0197	0.3135	45.0166	30.5762	-70.3196
64	0.0204	0.0091	-0.0079	0.0817	-0.048	0.0246	-0.1752	-0.1244	-0.3979	-0.0365	-0.0744	-0.3563	0.0397	0.0127	-0.0002	0.3478	0.0323	0.0408	0.3018	-0.0065	0.3301	45.2198	21.6358	-73.6681
65	0.0099	0.0134	0.2912	0.1547	-0.337	0.5545	0.0107	-0.2187	0.1321	0.0528	-0.1174	0.1148	-0.225	-0.1124	-0.0022	0.3772	0.0608	0.0258	0.2397	-0.0073	0.3293	42.6534	34.4141	-75.7269
66	2.3941	0.535	-0.2613	1.6304	-2.0803	2.6997	-0.3001	0.1434	-0.7316	0.1579	-0.5072	-0.0852	1.114	-0.1965	-0.2794	0.5491	-0.1445	0.1443	0.2505	-0.0385	0.3861	35.8726	14.5822	-77.0367
67	0.1689	-0.1548	-0.0188	0.1383	0.0992	0.2334	-0.1335	-0.0767	0.1939	-0.0903	-0.0074	0.3299	-0.1736	-0.2809	-0.0232	0.4722	0.0329	-0.0248	0.2507	0.0269	0.3221	45.242	35.5964	-83.5991

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 27 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 32 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 33 through 42 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 43 through 52 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 53 through 77 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 78 through 84 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 85 through 95 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 1 through 11 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 12 through 42 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 43 through 52 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 53 through 72 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 73 through 84 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 85 through 95 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 1 through 21 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 22 through 42 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 43 through 52 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 53 through 72 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 73 through 84 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 85 through 95 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 1 through 11 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 12 through 42 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 43 through 77 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 78 through 84 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 85 through 95 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 1 through 11 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 12 through 42 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 43 through 52 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 53 through 77 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 78 through 84 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 85 through 95 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 1 through 11 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 12 through 42 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 43 through 72 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 73 through 84 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 85 through 95 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 1 through 11 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 12 through 42 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 43 through 72 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 73 through 84 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 85 through 95 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 1 through 42 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 43 through 72 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 73 through 84 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 85 through 91 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 92 through 97 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 1 through 42 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 43 through 77 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 78 through 84 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 85 through 95 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 1 through 32 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 33 through 72 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 73 through 77 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 78 through 84 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 85 through 95 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 1 through 11 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 12 through 42 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 43 through 52 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 53 through 77 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 78 through 84 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 85 through 95 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 1 through 11 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 12 through 21 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 22 through 42 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 43 through 52 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 53 through 77 )
66	X-RAY DIFFRACTION	66	chain 'L' and (resid 78 through 84 )
67	X-RAY DIFFRACTION	67	chain 'L' and (resid 85 through 95 )

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