PDB-4a1i: ykud from B.subtilis

ID or keywords:

Entry

Database: PDB / ID: 4a1i

Title

ykud from B.subtilis

Components

PUTATIVE L, D-TRANSPEPTIDASE YKUD

Keywords

TRANSFERASE /

PEPTIDOGLYCAN SYNTHESIS

Function / homology

Function and homology information

spore wall /

Transferases / peptidoglycan-protein cross-linking / peptidoglycan L,D-transpeptidase activity / sporulation resulting in formation of a cellular spore /

glycosyltransferase activity / cell wall organization / regulation of cell shape
Similarity search - Function

Biological species

BACILLUS SUBTILIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.76 Å

Authors

Blaise, M. / Fuglsang Midtgaard, S. / Roi Midtgaard, S. / Boesen, T. / Thirup, S.

Citation

Journal: To be Published
Title: Structures of Three New Crystal Forms of the Ykud L,D-Transpeptidase from B. Subtilis.
Authors: Blaise, M. / Fuglsang Midtgaard, S. / Roi Midtgaard, S. / Boesen, T. / Thirup, S.

History

Deposition	Sep 15, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 26, 2012	Provider: repository / Type: Initial release
Revision 1.1	Oct 3, 2012	Group: Derived calculations
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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_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	4a1i.cif.gz	531.6 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a1/4a1i ftp://data.pdbj.org/pub/pdb/validation_reports/a1/4a1i	HTTPS FTP

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Related structure data

Related structure data	4a1kC 1y7mS 3zqd 4a1j S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5igu-d 2wvc-d 5bu1-d 3hzj-1 6lbj-2 2wvb-d 3g4g-1 3r5e-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) 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#211 - Jul 2017 Pilus Machine similarity (4)

Deposited unit

A: PUTATIVE L, D-TRANSPEPTIDASE YKUD

B: PUTATIVE L, D-TRANSPEPTIDASE YKUD

C: PUTATIVE L, D-TRANSPEPTIDASE YKUD

D: PUTATIVE L, D-TRANSPEPTIDASE YKUD

E: PUTATIVE L, D-TRANSPEPTIDASE YKUD

F: PUTATIVE L, D-TRANSPEPTIDASE YKUD

G: PUTATIVE L, D-TRANSPEPTIDASE YKUD

H: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

144 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PUTATIVE L, D-TRANSPEPTIDASE YKUD

H: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

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

2

G: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

B: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

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

3

B: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

G: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

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

4

C: PUTATIVE L, D-TRANSPEPTIDASE YKUD

F: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

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

5

D: PUTATIVE L, D-TRANSPEPTIDASE YKUD

E: PUTATIVE L, D-TRANSPEPTIDASE YKUD

hetero molecules

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

Unit cell

Length a, b, c (Å)	55.450, 91.850, 123.700
Angle α, β, γ (deg.)	90.00, 90.25, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	PUTATIVE L, D-TRANSPEPTIDASE YKUD / YKUD L\ / D TRANSPEPTIDASE / SPORE PROTEIN YKUD Mass: 17604.230 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) BACILLUS SUBTILIS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: O34816, Transferases
#2: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-CD / CADMIUM ION Mass: 112.411 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cd
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1541 / Source method: isolated from a natural source / Formula: H₂O
Compound details	ENGINEERED RESIDUE IN CHAIN A, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLN 118 TO ALA ...ENGINEERED RESIDUE IN CHAIN A, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN B, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN B, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN C, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN C, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN D, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN D, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN E, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN E, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN F, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN F, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN G, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN G, GLN 118 TO ALA ENGINEERED RESIDUE IN CHAIN H, LYS 117 TO ALA ENGINEERED RESIDUE IN CHAIN H, GLN 118 TO ALA

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.24 Å³/Da / Density % sol: 45.01 % / Description: NONE
Crystal grow	Details: 100 MM MES PH 6.0, 150 MM LISO4, 30% PEG 5000, 10MM CDCL2 AND 0.5 MM N-ACETYL-CHITOPENTAOSE.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1.07
Detector	Type: ADSC QUANTUM 315r / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.07 Å / Relative weight: 1
Reflection twin	Operator: h,-k,-l / Fraction: 0.33
Reflection	Resolution: 1.76→123 Å / Num. obs: 120001 / % possible obs: 92 % / Observed criterion σ(I): 2 / Redundancy: 2.15 % / B_iso Wilson estimate: 15.03 Å² / R_merge(I) obs: 0.11 / Net I/σ(I): 10.1
Reflection shell	Resolution: 1.76→1.8 Å / Redundancy: 2.11 % / R_merge(I) obs: 0.66 / Mean I/σ(I) obs: 2.42 / % possible all: 96.4

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1Y7M

1y7m

Resolution: 1.76→51.302 Å / SU ML: 0.37 / σ(F): 2.01 / Phase error: 22.18 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2181	2006	1.7 %
R_work	0.1729	-	-
obs	0.1737	119988	97.77 %

Solvent computation

Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 42.383 Å² / k_sol: 0.36 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.7211 Å²	0 Å²	0.1218 Å²
2-	-	-1.4406 Å²	0 Å²
3-	-	-	2.127 Å²

Refinement step

Cycle: LAST / Resolution: 1.76→51.302 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9896	0	126	1541	11563

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	10192
X-RAY DIFFRACTION	f_angle_d	0.92	13912
X-RAY DIFFRACTION	f_dihedral_angle_d	12.364	3684
X-RAY DIFFRACTION	f_chiral_restr	0.066	1624
X-RAY DIFFRACTION	f_plane_restr	0.003	1772

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.76-1.804	0.2769	145	0.2377	8505	X-RAY DIFFRACTION	100
1.804-1.8528	0.3064	142	0.2169	8573	X-RAY DIFFRACTION	100
1.8528-1.9073	0.2605	147	0.2071	8575	X-RAY DIFFRACTION	99
1.9073-1.9689	0.2402	147	0.1969	8512	X-RAY DIFFRACTION	99
1.9689-2.0393	0.2535	143	0.1878	8485	X-RAY DIFFRACTION	99
2.0393-2.1209	0.2419	147	0.1823	8487	X-RAY DIFFRACTION	99
2.1209-2.2174	0.2357	144	0.1764	8500	X-RAY DIFFRACTION	98
2.2174-2.3343	0.2259	144	0.1672	8452	X-RAY DIFFRACTION	98
2.3343-2.4806	0.1814	141	0.1694	8395	X-RAY DIFFRACTION	98
2.4806-2.6721	0.2056	147	0.1748	8385	X-RAY DIFFRACTION	97
2.6721-2.941	0.2518	140	0.178	8290	X-RAY DIFFRACTION	96
2.941-3.3665	0.1912	139	0.1769	8257	X-RAY DIFFRACTION	96
3.3665-4.2411	0.2194	137	0.146	8242	X-RAY DIFFRACTION	95
4.2411-51.3242	0.1599	143	0.1482	8324	X-RAY DIFFRACTION	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	3.2838	-0.5045	-0.2758	1.8328	0.1902	4.1618	-0.0256	0.1772	-0.1744	-0.1671	-0.0567	-0.1414	-0.0493	-0.1441	0.0807	0.0793	-0.0031	0.0299	0.0768	0.0035	0.1277	-4.7836	14.5188	13.433
2	1.4171	0.3866	-0.2308	0.8803	-0.4263	1.1867	0.0383	-0.0136	0.1988	-0.0204	0.0257	-0.1127	-0.198	0.0789	-0.0329	0.1017	-0.0302	0.0308	0.0908	-0.0449	0.0999	12.0328	12.7067	27.6418
3	1.7627	0.1957	0.3508	2.2503	-0.3827	2.0154	0.0143	-0.226	0.0981	0.1646	0.065	-0.1346	-0.111	-0.0071	-0.0536	0.0809	-0.0134	0.0095	0.1088	-0.0296	0.0814	7.4365	9.799	34.8251
4	3.902	-0.9687	-0.3325	2.0177	0.0108	3.0217	-0.1295	-0.0231	-0.1632	-0.0295	0.0119	0.1654	0.1052	-0.0325	0.0725	0.0412	0.0086	-0.0093	0.0745	-0.0069	0.0824	32.1732	10.3779	77.0066
5	3.9113	-0.6499	2.1097	1.3052	-1.1591	2.288	-0.214	-0.1221	-0.1682	0.2593	0.054	-0.0868	-0.2832	0.1414	0.1354	0.1001	0.0106	-0.0037	0.0969	-0.0126	0.1104	28.0546	15.0799	80.1569
6	1.5222	-0.2446	-0.2188	3.4945	1.527	2.3695	0.0654	0.126	-0.0477	-0.0164	-0.0853	0.1982	-0.0455	-0.0444	0.0115	0.0217	0.0017	0.0003	0.0427	0.0006	0.0447	8.9548	10.353	63.4312
7	1.1699	-0.0127	0.0144	2.586	0.2508	1.1713	0.0143	0.1109	-0.0461	-0.0911	0.0154	-0.0405	0.0051	0.0395	-0.0185	0.0501	0.0258	-0.0134	0.0815	-0.02	0.0631	20.5443	5.6313	59.8256
8	4.0677	-0.2287	0.718	2.4031	0.0984	4.2047	-0.0582	-0.0162	0.0771	-0.0899	0.0003	-0.295	0.0281	0.016	0.0477	0.0748	0.0086	0.0008	0.0657	0.0114	0.0982	-5.0406	37.3242	45.9941
9	2.1912	-0.98	-1.604	2.9443	2.7312	3.2921	-0.2092	-0.1957	0.2678	0.3716	0.0695	0.1043	0.2655	0.0013	0.1521	0.1303	0.0126	-0.0387	0.1	0.0061	0.188	-6.2629	35.5588	53.8249
10	2.4432	0.3602	-1.6005	1.1806	-0.2557	2.0049	0.1656	-0.2169	-0.8972	0.0718	0.0125	0.0777	0.1088	-0.2646	-0.1666	0.1695	0.0077	-0.0404	0.1949	0.0299	0.2404	6.4911	28.3667	42.2699
11	1.5143	1.9683	0.1639	9.0728	-2.0106	2.1275	-0.0179	0.1666	-0.188	0.3108	-0.0785	-0.249	0.0085	0.1207	0.0312	0.0681	0.0289	0.0088	0.1106	-0.0288	0.0928	15.5823	41.5247	33.8689
12	1.441	-0.7688	0.3412	1.2536	-0.7637	0.9731	0.0284	0.139	-0.0138	-0.0587	-0.1015	-0.1604	0.1035	0.296	0.066	0.1015	0.0421	-0.0024	0.1301	-0.0153	0.0796	14.797	42.1139	31.7957
13	2.4149	0.1627	-0.8557	2.5845	-0.3818	3.0133	0.0078	0.169	0.0626	-0.1916	0.0401	0.1171	0.0547	-0.0758	-0.033	0.0799	0.018	0.0087	0.0902	-0.0018	0.0619	4.4899	42.3355	27.166
14	0.8242	0.2087	0.0853	4.5724	0.9363	4.3487	-0.0414	-0.0029	-0.2198	0.2547	0.1374	-0.2522	0.815	0.3695	0.0092	0.3105	0.0845	0.0186	0.1925	-0.0463	0.1103	10.8207	33.8641	22.8292
15	2.165	1.0433	0.0677	6.6631	-0.5547	1.1379	0.0625	-0.0789	-0.2451	0.2587	0.0128	-0.5333	0.0476	0.0332	-0.082	0.1077	0.0351	0.0047	0.0763	-0.01	0.0945	10.7329	38.3008	37.3655
16	7.3542	-3.3278	-0.482	3.6025	-0.23	4.7821	-0.3364	-0.0584	0.5629	0.1479	0.2477	-0.3785	0.0208	-0.0103	0.0668	0.1189	-0.0215	-0.0313	0.112	0.0036	0.1431	27.6247	-3.6625	18.9156
17	0.6956	0.5694	-0.3601	2.8532	-1.4774	3.5101	0.0021	0.092	-0.1116	-0.1191	-0.0404	0.0871	0.0849	-0.1607	0.0271	0.0397	0.0202	0.012	0.0964	-0.0158	0.0904	20.2744	-5.9484	12.5694
18	0.3813	-0.1524	0.2369	0.1263	-0.0345	0.2019	-0.1584	-0.3691	0.1998	0.1621	0.0507	0.1114	0.1047	0.0295	-0.0418	0.0733	-0.0012	0.0558	0.2123	-0.0693	0.1538	20.5193	-5.9306	24.6331
19	2.4349	0.4896	-1.3294	0.2816	0.1932	2.0142	-0.0462	-0.0234	0.064	0.0881	0.1064	0.131	0.0632	-0.0934	-0.0506	0.0561	0.0268	-0.0126	0.0741	0.0082	0.071	37.4235	-7.7464	9.0012
20	1.7923	-1.1989	0.8444	5.0501	-3.9353	5.0279	0.154	0.1179	0.1104	-0.2327	-0.259	-0.2888	0.2564	0.1553	0.0926	0.0665	0.0136	0.0077	0.0544	-0.004	0.0719	47.9966	-7.4189	0.6413
21	3.5564	-3.2678	-1.4377	6.4445	1.2967	2.242	0.0298	0.0365	0.2677	0.0562	-0.0805	-0.1268	-0.2578	-0.0391	0.0581	0.075	0.0168	0.0002	0.0678	0.01	0.1151	36.7373	10.3482	1.5222
22	2.6991	0.1805	-0.6847	1.9444	-0.6048	1.6073	0.0356	0.1548	-0.2493	0.1332	0.0594	0.0428	0.2182	-0.3005	-0.1423	0.0703	0.0464	0.0231	0.0891	0.0358	0.0587	31.9702	-6.6124	2.8682
23	2.1267	0.1127	-1.2848	1.2414	-0.0046	2.7483	0.0119	0.1251	0.0117	-0.1557	-0.0419	0.1282	-0.0575	-0.2361	0.0103	0.0801	0.0402	0.007	0.0864	0.012	0.0722	31.149	0.037	-5.5844
24	1.8252	-2.3358	0.4574	6.2431	1.2183	4.7587	-0.0418	0.0529	0.0005	-0.1443	-0.02	0.075	-0.004	0.1956	0.0188	0.0571	0.0146	0.0067	0.0981	0.0053	0.0778	37.1648	5.9598	-5.5836
25	2.1384	0.021	-0.1069	2.2246	-0.7322	2.1335	0.0249	0.0572	-0.056	-0.1724	-0.0653	-0.0879	0.0531	0.0205	0.0034	0.0289	0.0229	0.0085	0.0517	0.0008	0.0634	39.096	-6.1645	-0.3681
26	4.0973	0.1551	-0.2068	2.2754	-0.161	4.6656	0.0237	-0.0888	-0.0022	0.1287	-0.0414	0.0292	0.0272	-0.0143	-0.0104	0.0506	0.0108	-0.0018	0.0708	-0.0104	0.0969	31.0702	17.7237	13.8916
27	8.9479	0.485	-1.4274	0.0391	-0.0752	0.2356	-0.0729	-0.4547	-0.0812	0.3739	-0.0157	-0.1679	0.0811	0.0616	0.0725	0.1763	-0.0057	-0.0161	0.2045	-0.0147	0.1706	35.4442	19.9284	22.5132
28	6.1089	-2.6147	5.2162	1.12	-2.245	4.5059	-0.3067	-0.4017	0.0244	0.326	0.1603	0.0864	-0.5525	-0.2153	0.1456	0.1948	-0.0154	0.0367	0.1333	-0.0086	0.161	21.6031	26.4435	12.698
29	0.7198	-0.0073	0.033	1.3227	0.0907	1.2682	-0.0629	-0.0096	-0.1014	0.2559	-0.0126	0.3361	0.0945	-0.1045	0.0158	0.0846	0.0045	0.0346	0.0654	0.0186	0.1055	8.9617	12.7977	3.3506
30	1.5412	0.0902	0.4245	2.179	0.3858	1.5396	0.0101	0.0494	-0.0068	-0.1924	0.0407	-0.0691	0.0582	0.1012	-0.0291	0.0598	0.0094	0.0129	0.0495	-0.0074	0.049	17.7083	13.1129	-3.6412
31	1.7299	-0.5972	0.2245	2.3425	-0.6486	3.2871	-0.039	-0.1966	-0.2746	0.0788	0.1086	0.2161	0.2638	-0.0525	0.0821	0.0105	0.0502	0.0529	0.0362	-0.0047	0.1092	13.9829	16.741	7.5117
32	2.5071	-0.2024	0.5137	0.0931	-0.2764	2.9958	-0.113	0.0174	-0.023	0.0589	0.0599	-0.0134	-0.0694	0.2291	0.0138	0.0954	0.0136	0.0249	0.05	0.0012	0.094	2.6251	59.8537	44.451
33	4.5868	0.2631	-1.6043	0.3931	0.0273	0.5985	-0.0646	-0.3747	-0.0203	0.2786	-0.1355	-0.2803	-0.0793	0.2695	0.2078	0.0751	-0.0009	-0.017	0.1338	0.0063	0.1304	6.9617	62.7211	52.715
34	3.0662	-0.1174	0.7209	0.0139	-0.1039	0.6698	0.0182	0.086	0.2107	0.0303	-0.0528	-0.0233	0.0255	0.0237	0.0456	0.1236	0.0244	0.0608	0.0846	0.0196	0.0959	-12.1792	63.2812	39.8326
35	1.0536	1.5171	0.8598	2.966	0.3073	1.8122	0.1086	-0.0327	0.0943	0.1912	-0.0755	0.5604	-0.3523	-0.3773	0.2645	0.1529	0.1324	0.0381	0.1676	0.0345	0.1408	-23.896	62.3515	32.8438
36	1.7597	0.5384	0.2376	2.2142	0.2693	1.2785	0.0678	0.2126	-0.0258	-0.1223	-0.053	-0.0404	-0.0958	0.0662	-0.0275	0.0999	0.0541	0.0104	0.0992	0.0079	0.0697	-8.3744	54.1191	30.9269
37	3.873	-0.0519	1.2223	2.505	-1.0111	2.9956	-0.1444	0.2079	-0.2976	-0.3467	0.126	-0.0967	0.017	0.0198	-0.008	0.1391	0.0295	0.0134	0.1151	-0.0128	0.0897	-13.5566	49.06	24.7755
38	0.3838	0.1392	0.0354	1.3695	-0.3189	1.4914	0.0065	0.0879	0.0617	-0.0231	0.0578	0.1057	-0.1579	-0.0365	-0.043	0.3077	0.1115	0.0187	0.1985	0.0527	0.0976	-16.3681	62.198	23.5184
39	2.8684	0.6619	0.3003	3.0112	-0.3076	2.2037	0.0214	-0.2048	-0.1193	0.1261	0.0408	-0.1036	0.1855	-0.0083	0.1028	0.1224	0.0714	0.0836	0.0364	0.003	0.0731	-14.4441	59.0639	38.1615
40	5.3459	4.084	0.9854	5.2621	3.5704	5.0202	-0.1092	0.4662	0.0983	-0.2419	0.0427	0.0532	-0.2044	-0.0534	0.0784	0.0735	0.0247	-0.0356	0.1717	0.0029	0.1878	26.9925	35.0474	43.2538
41	4.1133	-0.64	-1.0527	2.1922	1.0966	2.7239	0.0872	0.3675	-0.0992	-0.1527	-0.0996	-0.0686	-0.0305	0.0282	0.018	0.0788	0.011	0.0024	0.1438	-0.0074	0.1368	33.5374	31.8873	46.6223
42	4.4992	1.562	-0.8598	0.9443	-0.2712	0.1655	-0.0586	0.3357	-0.148	-0.1333	0.0466	0.0106	0.0621	0.0983	-0.1175	0.0528	0.0011	-0.0263	0.1885	-0.0328	0.2119	20.9714	24.9205	49.1582
43	0.8397	0.0632	0.1793	1.6787	0.1362	1.2658	-0.0366	0.0198	0.0241	-0.0446	-0.009	0.0505	-0.002	0.0189	0.02	0.0238	0.001	0.0017	0.0366	0.0103	0.0311	14.1097	39.1516	62.2233
44	2.1251	-0.2594	-0.3384	2.5543	-0.1222	2.1349	-0.0415	0.0517	0.0284	0.0238	0.0175	0.1186	-0.1019	-0.0208	-0.0371	0.0292	-0.0128	-0.0039	0.025	0.0006	0.0576	12.5495	33.1305	61.2437
45	2.7492	0.2603	-0.6981	0.8418	0.7585	3.2969	-0.0953	-0.0634	0.0769	-0.0698	0.0519	-0.0429	0.027	0.2002	0.0115	0.0816	-0.0074	-0.0132	0.0566	0.01	0.1164	4.5099	-9.3564	14.8141
46	2.9967	0.4299	-1.0732	0.162	-0.4237	1.2167	-0.0546	0.0995	-0.4212	-0.099	0.0109	0.0456	0.3018	0.0222	0.2054	0.2424	0.0033	-0.0783	0.0707	-0.0045	0.171	-6.4147	-17.6094	18.3163
47	1.2416	-0.1107	0.2029	1.6979	0.3409	1.4762	0.0533	-0.1438	-0.0029	0.0678	-0.0039	0.1141	0.0441	-0.0819	-0.0128	0.085	-0.0365	-0.0024	0.0872	0.0076	0.0529	-13.4411	-4.5438	31.2774

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 0:45)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 46:102)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 103:164)
4	X-RAY DIFFRACTION	4	CHAIN B AND (RESSEQ 0:29)
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESSEQ 30:55)
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 56:80)
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 81:164)
8	X-RAY DIFFRACTION	8	CHAIN C AND (RESSEQ 0:29)
9	X-RAY DIFFRACTION	9	CHAIN C AND (RESSEQ 30:45)
10	X-RAY DIFFRACTION	10	CHAIN C AND (RESSEQ 46:55)
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESSEQ 56:65)
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESSEQ 66:92)
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESSEQ 93:143)
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESSEQ 144:153)
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESSEQ 154:164)
16	X-RAY DIFFRACTION	16	CHAIN D AND (RESSEQ 0:11)
17	X-RAY DIFFRACTION	17	CHAIN D AND (RESSEQ 12:29)
18	X-RAY DIFFRACTION	18	CHAIN D AND (RESSEQ 30:41)
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESSEQ 42:65)
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESSEQ 66:80)
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESSEQ 81:92)
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESSEQ 93:102)
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESSEQ 103:130)
24	X-RAY DIFFRACTION	24	CHAIN D AND (RESSEQ 131:143)
25	X-RAY DIFFRACTION	25	CHAIN D AND (RESSEQ 144:164)
26	X-RAY DIFFRACTION	26	CHAIN E AND (RESSEQ 1:29)
27	X-RAY DIFFRACTION	27	CHAIN E AND (RESSEQ 30:41)
28	X-RAY DIFFRACTION	28	CHAIN E AND (RESSEQ 42:55)
29	X-RAY DIFFRACTION	29	CHAIN E AND (RESSEQ 56:92)
30	X-RAY DIFFRACTION	30	CHAIN E AND (RESSEQ 93:153)
31	X-RAY DIFFRACTION	31	CHAIN E AND (RESSEQ 154:164)
32	X-RAY DIFFRACTION	32	CHAIN F AND (RESSEQ 1:28)
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESSEQ 29:41)
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESSEQ 42:65)
35	X-RAY DIFFRACTION	35	CHAIN F AND (RESSEQ 66:80)
36	X-RAY DIFFRACTION	36	CHAIN F AND (RESSEQ 81:120)
37	X-RAY DIFFRACTION	37	CHAIN F AND (RESSEQ 121:143)
38	X-RAY DIFFRACTION	38	CHAIN F AND (RESSEQ 144:153)
39	X-RAY DIFFRACTION	39	CHAIN F AND (RESSEQ 154:164)
40	X-RAY DIFFRACTION	40	CHAIN G AND (RESSEQ 1:11)
41	X-RAY DIFFRACTION	41	CHAIN G AND (RESSEQ 12:41)
42	X-RAY DIFFRACTION	42	CHAIN G AND (RESSEQ 42:55)
43	X-RAY DIFFRACTION	43	CHAIN G AND (RESSEQ 56:143)
44	X-RAY DIFFRACTION	44	CHAIN G AND (RESSEQ 144:164)
45	X-RAY DIFFRACTION	45	CHAIN H AND (RESSEQ 1:41)
46	X-RAY DIFFRACTION	46	CHAIN H AND (RESSEQ 42:55)
47	X-RAY DIFFRACTION	47	CHAIN H AND (RESSEQ 56:164)

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