PDB-4a22: Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate...

ID or keywords:

Entry

Database: PDB / ID: 4a22

Title

Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to N-(4-hydroxybutyl)- glycolohydroxamic acid bis- phosphate

Components

FRUCTOSE-BISPHOSPHATE ALDOLASE

Keywords

LYASE / LYASE-INHIBITOR COMPLEX

Function / homology

Function and homology information

cell wall / fructose-bisphosphate aldolase / fructose-bisphosphate aldolase activity / zymogen binding / peptidoglycan-based cell wall / glycolytic process / zinc ion binding / extracellular region / plasma membrane / cytosol
Similarity search - Function

Biological species

MYCOBACTERIUM TUBERCULOSIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / OTHER / Resolution: 1.9 Å

Authors

Coincon, M. / De la Paz Santangelo, M. / Gest, P.M. / Guerin, M.E. / Pham, H. / Ryan, G. / Puckett, S.E. / Spencer, J.S. / Gonzalez-Juarrero, M. / Daher, R. ...

Citation

Journal: J. Biol. Chem. / Year: 2011
Title: Glycolytic and non-glycolytic functions of Mycobacterium tuberculosis fructose-1,6-bisphosphate aldolase, an essential enzyme produced by replicating and non-replicating bacilli.
Authors: de la Paz Santangelo, M. / Gest, P.M. / Guerin, M.E. / Coincon, M. / Pham, H. / Ryan, G. / Puckett, S.E. / Spencer, J.S. / Gonzalez-Juarrero, M. / Daher, R. / Lenaerts, A.J. / Schnappinger, ...

History

Deposition	Sep 21, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 12, 2011	Provider: repository / Type: Initial release
Revision 1.1	Oct 26, 2011	Group: Atomic model
Revision 1.2	Nov 16, 2011	Group: Atomic model
Revision 1.3	Nov 30, 2011	Group: Database references
Revision 2.0	Nov 21, 2018	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations Category: atom_site / citation ...atom_site / citation / citation_author / pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_conn / struct_conn_type Item: _atom_site.label_alt_id / _citation.journal_abbrev ..._atom_site.label_alt_id / _citation.journal_abbrev / _citation.journal_id_ISSN / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _citation_author.name / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_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 / _pdbx_validate_close_contact.label_alt_id_1
Revision 2.1	May 8, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / 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 / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4a22.cif.gz	723.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4a22_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	4a22_full_validation.pdf.gz	1 MB	Display
Data in XML	4a22_validation.xml.gz	60.3 KB	Display
Data in CIF	4a22_validation.cif.gz	87.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a2/4a22 ftp://data.pdbj.org/pub/pdb/validation_reports/a2/4a22	HTTPS FTP

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Related structure data

Related structure data	4a21C C: citing same article (ref.)
Similar structure data	6fzu-d 3i72-d 3qm3-1 5bua-1 5hr7-2 6g3c-d 4akr-2 5x2f-2 1lox-d 4i22-2 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (6)

Deposited unit

A: FRUCTOSE-BISPHOSPHATE ALDOLASE

B: FRUCTOSE-BISPHOSPHATE ALDOLASE

C: FRUCTOSE-BISPHOSPHATE ALDOLASE

D: FRUCTOSE-BISPHOSPHATE ALDOLASE

hetero molecules

148 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: FRUCTOSE-BISPHOSPHATE ALDOLASE

B: FRUCTOSE-BISPHOSPHATE ALDOLASE

hetero molecules

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

2

C: FRUCTOSE-BISPHOSPHATE ALDOLASE

D: FRUCTOSE-BISPHOSPHATE ALDOLASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	335.386, 42.977, 102.601
Angle α, β, γ (deg.)	90.00, 99.39, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 4 molecules ABCD

#1: Protein	FRUCTOSE-BISPHOSPHATE ALDOLASE / FBP ALDOLASE / FBPA / FRUCTOSE-1 / 6-BISPHOSPHATE ALDOLASE Mass: 36585.379 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) MYCOBACTERIUM TUBERCULOSIS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P67475, UniProt: P9WQA3*PLUS, fructose-bisphosphate aldolase

#1: Protein

FRUCTOSE-BISPHOSPHATE ALDOLASE / FBP ALDOLASE / FBPA / FRUCTOSE-1 / 6-BISPHOSPHATE ALDOLASE

Mass: 36585.379 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

MYCOBACTERIUM TUBERCULOSIS (bacteria) / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: P67475, UniProt: P9WQA3*PLUS, fructose-bisphosphate aldolase

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Non-polymers , 5 types, 1064 molecules

#2: Chemical	ChemComp-TD4 / 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate Mass: 323.132 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₅NO₁₀P₂
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1046 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.49 Å³/Da / Density % sol: 50.65 % / Description: NONE
Crystal grow	Details: 20% PEG 8000, 1.8 M LI2SO4, 50 MM TRIS/HOAC PH 7.5.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 0.9795
Detector	Type: ADSC CCD / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.9→47.9 Å / Num. obs: 114281 / % possible obs: 99.5 % / Observed criterion σ(I): 1 / Redundancy: 3.3 % / B_iso Wilson estimate: 20.11 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 10

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Processing

Software

Name: PHENIX / Version: (PHENIX.REFINE) / Classification: refinement

Refinement

Method to determine structure: OTHER
Starting model: NONE

Resolution: 1.9→45.415 Å / SU ML: 0.46 / σ(F): 1.34 / Phase error: 21.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2206	8852	7.8 %
R_work	0.1793	-	-
obs	0.1825	114263	99.27 %

Solvent computation

Shrinkage radii: 0.17 Å / VDW probe radii: 0.4 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 45.032 Å² / k_sol: 0.441 e/Å³

Displacement parameters

B_iso mean: 17.8 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.4473 Å²	0 Å²	0.7719 Å²
2-	-	3.9552 Å²	0 Å²
3-	-	-	-4.4025 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→45.415 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9808	0	86	1046	10940

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	10072
X-RAY DIFFRACTION	f_angle_d	1.188	13646
X-RAY DIFFRACTION	f_dihedral_angle_d	14.319	3618
X-RAY DIFFRACTION	f_chiral_restr	0.08	1524
X-RAY DIFFRACTION	f_plane_restr	0.007	1770

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 (%)
1.9-1.9216	0.3713	304	0.3499	3490	X-RAY DIFFRACTION	100
1.9216-1.9442	0.3511	275	0.307	3542	X-RAY DIFFRACTION	99
1.9442-1.9679	0.3483	312	0.2996	3471	X-RAY DIFFRACTION	99
1.9679-1.9928	0.298	310	0.2651	3425	X-RAY DIFFRACTION	99
1.9928-2.019	0.2933	312	0.232	3492	X-RAY DIFFRACTION	100
2.019-2.0467	0.2646	287	0.2181	3530	X-RAY DIFFRACTION	100
2.0467-2.0759	0.2691	306	0.216	3442	X-RAY DIFFRACTION	100
2.0759-2.1069	0.2519	287	0.1994	3513	X-RAY DIFFRACTION	100
2.1069-2.1399	0.2398	314	0.1929	3553	X-RAY DIFFRACTION	100
2.1399-2.1749	0.2386	315	0.1859	3431	X-RAY DIFFRACTION	100
2.1749-2.2124	0.222	281	0.1806	3476	X-RAY DIFFRACTION	100
2.2124-2.2527	0.2488	294	0.1716	3569	X-RAY DIFFRACTION	100
2.2527-2.296	0.2441	316	0.1796	3435	X-RAY DIFFRACTION	100
2.296-2.3429	0.2231	268	0.1676	3536	X-RAY DIFFRACTION	100
2.3429-2.3938	0.2272	276	0.1689	3600	X-RAY DIFFRACTION	100
2.3938-2.4495	0.2117	266	0.1668	3455	X-RAY DIFFRACTION	100
2.4495-2.5107	0.2419	339	0.1748	3537	X-RAY DIFFRACTION	100
2.5107-2.5786	0.2286	296	0.1644	3497	X-RAY DIFFRACTION	100
2.5786-2.6545	0.2129	301	0.1637	3528	X-RAY DIFFRACTION	100
2.6545-2.7401	0.2256	279	0.182	3498	X-RAY DIFFRACTION	99
2.7401-2.8381	0.2419	301	0.1779	3528	X-RAY DIFFRACTION	100
2.8381-2.9517	0.225	265	0.1757	3521	X-RAY DIFFRACTION	99
2.9517-3.086	0.214	315	0.1731	3541	X-RAY DIFFRACTION	99
3.086-3.2486	0.2094	274	0.1776	3487	X-RAY DIFFRACTION	98
3.2486-3.4521	0.1959	267	0.1651	3515	X-RAY DIFFRACTION	98
3.4521-3.7185	0.1699	283	0.1513	3494	X-RAY DIFFRACTION	98
3.7185-4.0925	0.1769	257	0.1406	3552	X-RAY DIFFRACTION	98
4.0925-4.6842	0.1611	299	0.1392	3508	X-RAY DIFFRACTION	97
4.6842-5.8996	0.1934	312	0.1633	3552	X-RAY DIFFRACTION	98
5.8996-45.4284	0.2178	341	0.2059	3693	X-RAY DIFFRACTION	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	0.0484	-0.0399	-0.0246	0.0339	0.0143	0.0278	0.0851	0.015	0.0288	-0.0385	-0.0262	-0.1264	-0.0135	0.0144	0.0084	0.07	-0.002	-0.0187	0.0772	-0.0126	0.1936	4.547	-58.4901	-43.1506
2	0.0299	0.014	-0.0262	-0.009	-0.0023	0.0614	-0.0634	0.0128	0.0371	0.0175	0.0465	-0.0181	-0.0925	-0.0798	-0.0116	0.0765	0.0115	-0.0064	0.061	-0.015	0.1231	-9.3491	-53.9571	-40.7255
3	0.0093	-0.0078	-0.0005	0.01	-0.0002	0.0021	-0.0099	0.0011	-0.0597	-0.0122	-0.0746	0.0649	0.0495	-0.0634	-0.0001	0.1027	0.0009	0.0295	0.1492	0.0084	0.1937	-24.2173	-67.4725	-43.4513
4	0.0189	-0.0017	0.0265	0.0097	-0.0021	0.0229	-0.0256	0.0018	-0.0707	0.0147	-0.0424	-0.0166	0.1028	0.0434	0	0.0983	-0.0025	0.0142	0.0996	-0.0016	0.1568	-14.1002	-60.5997	-50.7496
5	0.0499	-0.0091	0.0438	0.0152	-0.0025	0.0324	0.0185	0.0613	-0.0993	0.1179	0.0031	0.0695	0.0225	-0.0286	0	0.1427	-0.0131	0.0121	0.0992	-0.0147	0.1799	-10.2432	-66.9658	-41.4238
6	0.0207	0.0212	-0.0175	0.0222	-0.0176	0.0383	0.0559	0.0096	-0.0558	-0.0504	0.0022	0.007	0.0055	0.0621	0.0074	0.1293	0.0044	-0.006	0.1216	-0.0529	0.1899	-7.0915	-73.6553	-51.316
7	0.0373	0.0079	0.0207	0.0345	-0.0424	0.1115	0.0055	0.0472	-0.131	0.038	0.0449	-0.0189	-0.0306	-0.0387	0.0341	0.0669	0.0028	0.0235	0.0634	-0.016	0.12	-6.0677	-71.0739	-42.0076
8	0.0563	-0.0177	0.0246	0.0082	-0.0074	0.0137	0.0956	-0.0047	-0.0743	0.1435	-0.0116	-0.183	0.0553	-0.0069	0.0589	0.1641	-0.0249	-0.0543	-0.0503	-0.0154	0.3281	-1.0496	-79.5123	-37.716
9	0.2202	-0.0877	0.0545	0.0625	0.0125	0.0789	-0.0151	-0.1041	-0.0475	0.0725	0.1415	0.0114	-0.0139	-0.0573	0.1019	0.0973	0.0315	0.005	0.0186	-0.0111	0.1802	-4.4517	-69.9199	-33.7234
10	0.0587	0.052	-0.0217	0.0934	-0.0159	0.0112	0.1017	-0.0421	-0.0131	0.1959	-0.0519	-0.0664	0.0152	0.0269	0.006	0.237	-0.0085	-0.1186	0.0325	0.0927	0.2859	4.1668	-75.3937	-24.5923
11	0.1225	-0.049	0.0656	0.0209	-0.0284	0.0464	0.0682	0.0426	0.01	0.0333	0.0185	-0.0799	-0.0275	0.0989	-0.0045	0.1001	0.0004	-0.0155	0.0595	-0.0248	0.2273	6.1802	-71.7172	-37.1899
12	0.0002	-0.0013	-0.0025	0.0242	-0.0446	0.0981	0.0455	-0.1004	0.0474	0.116	0.0034	0.1396	-0.155	-0.0835	0.0406	0.3291	-0.0446	0.0441	0.1872	-0.1057	0.2045	-9.6558	-60.9548	-19.9444
13	0.0806	0.0343	-0.1181	0.0787	-0.1287	0.3023	0.1116	-0.0241	-0.0358	0.1357	0.094	-0.0612	-0.0348	0.0914	0.0611	0.1408	-0.0284	-0.0764	0.1296	-0.0192	0.2031	10.6722	-67.2122	-25.4036
14	0.0524	0.0414	-0.0112	0.0306	-0.0008	0.0538	-0.1281	-0.0332	-0.0298	0.1207	0.0853	-0.0277	-0.0162	-0.0609	0.0193	0.1086	0.0219	-0.0188	0.079	-0.0241	0.112	-11.1362	-53.5538	-29.1861
15	0.1156	-0.0451	-0.1062	0.1962	0.0534	0.2993	0.136	0.1481	0.0327	-0.0307	-0.092	-0.0457	-0.0338	-0.1002	0.0188	0.1181	0.0286	0.0013	0.0959	-0.0104	0.11	-22.5287	-45.0475	-39.4857
16	0.0598	-0.0244	0.0076	0.2158	-0.0998	0.0492	-0.085	0.1056	0.0039	-0.1765	-0.034	-0.0391	0.0927	-0.0016	-0.038	0.1674	-0.0303	-0.0412	0.194	-0.0678	0.1297	-34.9011	-64.3386	-69.8622
17	0.0439	0.0013	0.0036	0.0155	-0.009	0.0087	0.0251	-0.0579	-0.0976	-0.029	0.0246	-0.0004	-0.0462	-0.0369	0.0014	0.0818	-0.004	-0.0043	0.1447	-0.019	0.0995	-33.5115	-59.2224	-56.0557
18	0.0053	0.003	-0.0035	0.0134	-0.004	0.0021	0.0744	-0.0315	0.0752	-0.0857	0.0653	0.024	-0.1279	0.0146	0.0005	0.1364	0.007	0.0114	0.1297	-0.0169	0.0839	-19.1282	-45.3139	-52.6909
19	0.0408	-0.0293	0.0173	0.0214	0.0076	0.0306	0.0244	0.0881	-0.0301	-0.0271	-0.0707	-0.0515	-0.025	-0.0322	-0.0001	0.1171	-0.0107	-0.0052	0.1189	-0.0294	0.112	-23.8388	-60.1857	-58.0292
20	0.0065	-0.0018	0.0076	0.0099	-0.0007	0.0065	0.0077	-0.0296	-0.0425	0.0441	0.0394	0.0594	-0.0101	-0.0681	0	0.2998	-0.0411	-0.0057	0.2595	-0.01	0.1084	-24.177	-41.9607	-65.46
21	0.0155	0.0005	-0.0011	0.1032	0.019	0.0038	0.0862	0.012	0.0718	0.0317	-0.0486	0.0417	-0.0114	0.0769	-0.0015	0.1789	0.0406	0.0133	0.2771	-0.0174	0.1013	-16.7952	-53.8721	-70.1742
22	0.0431	0.0165	0.0245	0.0159	-0.0053	0.0555	0.0198	0.0268	-0.0126	-0.0632	0.0637	-0.0441	-0.1876	0.0992	0.0046	0.1811	0.0369	0.0029	0.1521	-0.0379	0.1141	-25.7941	-50.4963	-69.0726
23	0.0022	-0.0032	0.0042	0.0027	-0.0079	0.01	-0.0131	0.1287	0.0284	-0.0286	0.1112	0.0176	-0.1169	0.0873	-0	0.1753	-0.0045	0.0049	0.1678	0.0066	0.0909	-27.2197	-44.9426	-78.1053
24	0.0011	0.0024	-0.0017	0.0043	-0.0042	0.0068	-0.0043	-0.0288	-0.0091	0.1092	-0.0519	-0.04	-0.1713	-0.0948	0.0001	0.23	0.0364	0.0016	0.2273	-0.0269	0.1198	-33.5519	-47.0988	-69.6637
25	0.0963	0.0592	0.0172	0.0749	-0.0122	0.0353	-0.0021	-0.1057	0.1844	0.0741	0.0757	0.1978	0.0078	0.0213	-0.001	0.2001	0.0277	0.0295	0.2342	-0.0146	0.243	-41.9702	-44.5654	-71.0314
26	0.1785	0.1482	0.0477	0.4451	-0.0265	0.0454	0.1548	0.0248	0.0481	0.1139	0.0259	0.1681	-0.0013	-0.1547	0.1077	0.1038	0.0219	-0.013	0.3202	-0.054	0.1451	-46.3958	-51.7374	-70.7665
27	0.1177	0.0175	-0.0292	0.1245	-0.0671	0.1553	-0.0254	0.0021	-0.0084	0.0475	0.0269	0.0383	0.0693	0.0053	0.0807	0.0671	0.0225	-0.0107	0.0765	-0.0185	0.0815	-34.307	-56.072	-40.1145
28	0.0128	-0.002	-0.0108	0.0024	0.0044	0.0093	0.013	0.0266	0.0204	0.0268	0.0453	0.1398	-0.0309	-0.0338	0.0489	0.1742	0.1413	-0.0296	0.3962	0.0046	0.2639	-74.8055	-23.5595	-17.1628
29	0.1092	-0.0078	0.0427	0.1464	-0.0204	0.1276	-0.0252	0.0633	-0.0086	0.0364	-0.0543	0.073	-0.03	-0.1529	-0.08	0.0998	0.0588	0.0164	0.1982	-0.0126	0.1207	-60.1922	-31.4528	-13.2215
30	0.0041	-0.0032	0.0029	0.0067	0.0008	0.0023	0.0271	0.0228	-0.063	0.0147	0.0206	-0.0074	0.0285	-0.0156	-0	0.2729	-0.0686	0.1038	0.5024	0.0257	0.3641	-69.2893	-45.9908	-7.1239
31	0.0045	-0.0021	0.001	0.0012	0.0017	0.0024	0.0388	-0.047	-0.028	0.0286	0.0423	-0.0162	-0.0184	-0.0242	-0	0.18	0.0017	0.0503	0.4508	-0.0174	0.1929	-71.0352	-33.5208	0.7734
32	0.029	0.0143	-0.0013	0.0124	-0.0153	0.0254	-0.0461	-0.0193	-0.0188	0.0718	0.0689	0.0715	-0.0596	-0.1359	-0.0015	0.1425	0.0346	0.0218	0.3114	-0.0326	0.1906	-72.7413	-37.1523	-7.9499
33	0.0003	0.0039	-0.001	0.0015	0.0008	-0.0003	0.0111	-0.0482	-0.012	-0.0036	0.1048	0.0145	0.077	-0.1484	0	0.1823	-0.0729	0.0296	0.5678	-0.0368	0.3424	-82.0095	-41.9067	-6.7955
34	0.0023	0.0008	-0.001	0.0145	-0.0268	0.0377	-0.0456	-0.0453	-0.0123	0.0523	0.0743	-0.048	-0.069	-0.0667	-0.0141	0.1392	0.0596	0.0376	0.423	-0.0675	0.2362	-75.0796	-40.721	-15.1637
35	0.0651	0.0182	-0.046	0.0066	-0.0139	0.1296	0.0834	-0.0463	-0.0157	-0.0142	0.0824	0.0641	0.0279	-0.0841	0.1234	0.0441	-0.0494	-0.0132	0.4458	0.0022	0.307	-86.4199	-40.4988	-17.163
36	0.0022	-0.002	0.0005	0.0033	0.0044	0.01	-0.04	0.0195	-0.0024	-0.0836	-0.018	-0.0753	-0.0266	0.073	-0.0001	0.5349	0.129	-0.0446	0.4139	-0.0937	0.281	-69.4632	-46.6695	-30.418
37	0.1003	-0.0173	-0.042	0.0544	0.0854	0.1329	0.0589	0.0251	-0.0459	-0.0493	0.1863	0.0194	0.0529	-0.0513	0.1382	-0.1477	-0.1175	-0.1285	0.7526	0.0395	0.2191	-88.2955	-35.9675	-25.7837
38	0.021	0.0738	-0.0097	0.2779	-0.0334	0.0067	-0.0075	0.1051	0.0117	-0.1471	-0.0585	0.0387	0.1313	0.0187	0.012	0.1504	0.0708	-0.0038	0.4892	-0.053	0.1508	-72.0728	-36.6923	-28.9905
39	0.0691	0.0232	-0.0955	0.0547	-0.045	0.168	0.1106	0.051	0.1474	-0.0131	-0.0046	-0.0599	0.0102	-0.0613	0.113	0.0741	0.0366	-0.0142	0.102	-0.0469	0.0964	-37.8179	-37.6636	-23.1011
40	0.0222	-0.0246	0.0048	0.1802	-0.0198	0.0227	0.0273	0.0182	0.0394	-0.0402	0.0423	-0.0579	-0.0407	-0.0745	0.0718	0.0817	0.0997	-0.0104	0.1709	0.0171	0.0586	-56.5478	-27.8923	-24.7498
41	0.0435	0.013	-0.0386	0.0223	-0.0337	0.0604	0.0244	-0.0234	0.0359	0.1748	0.0113	-0.0107	0.0513	-0.0671	0.0123	0.2134	-0.0006	-0.0292	0.0916	-0.0037	0.1153	-39.4459	-31.0213	14.4153
42	0.2265	0.0044	-0.1536	0.0576	-0.0048	0.1034	0.0122	0.102	-0.0968	0.0827	0.0463	-0.0516	-0.0199	0.0022	0.0699	0.1483	0.0173	-0.0078	0.0469	-0.0263	0.0935	-40.6867	-35.4983	0.3992
43	0.0025	-0.0002	0.0022	0.002	0.0005	0.0021	0.0464	0.0263	-0.0353	-0.0354	-0.0643	0.0051	-0.0917	-0.019	0	0.2222	0.0267	0.018	0.1909	-0.0271	0.1506	-46.6211	-21.7786	-13.3865
44	0.021	0.0169	0.0461	0.0128	0.0252	0.0725	0.0127	0.0506	-0.0023	0.0422	-0.0219	0.0137	-0.1565	-0.0555	-0.0001	0.1969	0.02	0.0029	0.1011	-0.0061	0.0984	-45.6368	-25.0703	-0.9562
45	0.0003	0.0016	-0.0162	0.0004	-0.0041	0.0623	-0.0521	-0.019	0.0152	-0.0317	-0.1089	0.1148	0.0271	-0.0542	-0.0843	0.0367	0.3232	0.1504	-0.2078	-0.2925	-0.0831	-49.8377	-15.5628	4.9019
46	0.0498	-0.0284	0.0265	0.0493	-0.0234	0.2891	-0.0714	0.0493	-0.0362	-0.0935	0.0227	-0.0789	-0.0997	-0.128	-0.0579	0.189	0.0093	0.0299	0.0425	-0.0152	0.1176	-38.0046	-14.4366	5.7629
47	0.037	0.0173	0.0262	0.0391	0.0096	0.0199	-0.0161	0.0358	0.0079	-0.1042	0.0105	0.0021	0.0108	0.0325	-0.0079	0.1753	0.0354	0.0261	0.0781	-0.0171	0.1124	-32.2924	-19.6194	3.486
48	0.0414	-0.0225	0.0221	0.0496	-0.024	0.0152	-0.031	0.0062	-0.0208	-0.0228	-0.0465	-0.2173	0.0482	0.0498	-0.0016	0.1595	0.0102	0.0326	0.0948	-0.0096	0.1892	-25.3727	-18.2579	8.2112
49	0.0026	-0.0024	-0.0006	0.0038	-0.0022	0.0019	0.0139	0.0017	0.0037	0.0095	0.0047	0.0181	-0.0011	0.0078	-0	0.387	0.1099	0.0514	0.3364	0.0457	0.3846	-16.8754	-31.2226	-6.4708
50	0.2188	0.1868	-0.1697	0.2797	-0.1852	0.3049	-0.151	-0.0144	0.0201	-0.1739	-0.0509	-0.318	0.0919	-0.0267	-0.13	0.1417	0.0975	-0.0418	0.0908	-0.0142	0.2003	-23.3929	-28.1859	9.6628
51	0.5668	-0.0043	-0.3101	0.247	0.0291	0.2752	0.0339	0.1909	-0.0194	0.1178	0.0022	-0.0121	0.1186	-0.13	0.0157	0.1211	0.0117	0.0096	0.041	-0.0278	0.0849	-41.5995	-43.6476	-13.6347

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 2:19)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 20:53)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 54:67)
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 68:85)
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESSEQ 86:105)
6	X-RAY DIFFRACTION	6	CHAIN A AND (RESSEQ 106:118)
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESSEQ 119:136)
8	X-RAY DIFFRACTION	8	CHAIN A AND (RESSEQ 137:154)
9	X-RAY DIFFRACTION	9	CHAIN A AND (RESSEQ 155:167)
10	X-RAY DIFFRACTION	10	CHAIN A AND (RESSEQ 181:194)
11	X-RAY DIFFRACTION	11	CHAIN A AND (RESSEQ 195:204)
12	X-RAY DIFFRACTION	12	CHAIN A AND (RESSEQ 205:223)
13	X-RAY DIFFRACTION	13	CHAIN A AND (RESSEQ 224:248)
14	X-RAY DIFFRACTION	14	CHAIN A AND (RESSEQ 249:293)
15	X-RAY DIFFRACTION	15	CHAIN A AND (RESSEQ 294:343)
16	X-RAY DIFFRACTION	16	CHAIN B AND (RESSEQ 2:19)
17	X-RAY DIFFRACTION	17	CHAIN B AND (RESSEQ 20:53)
18	X-RAY DIFFRACTION	18	CHAIN B AND (RESSEQ 54:67)
19	X-RAY DIFFRACTION	19	CHAIN B AND (RESSEQ 68:94)
20	X-RAY DIFFRACTION	20	CHAIN B AND (RESSEQ 95:105)
21	X-RAY DIFFRACTION	21	CHAIN B AND (RESSEQ 106:118)
22	X-RAY DIFFRACTION	22	CHAIN B AND (RESSEQ 119:136)
23	X-RAY DIFFRACTION	23	CHAIN B AND (RESSEQ 137:154)
24	X-RAY DIFFRACTION	24	CHAIN B AND (RESSEQ 155:167)
25	X-RAY DIFFRACTION	25	CHAIN B AND (RESSEQ 181:223)
26	X-RAY DIFFRACTION	26	CHAIN B AND (RESSEQ 224:276)
27	X-RAY DIFFRACTION	27	CHAIN B AND (RESSEQ 277:343)
28	X-RAY DIFFRACTION	28	CHAIN C AND (RESSEQ 2:19)
29	X-RAY DIFFRACTION	29	CHAIN C AND (RESSEQ 20:94)
30	X-RAY DIFFRACTION	30	CHAIN C AND (RESSEQ 95:105)
31	X-RAY DIFFRACTION	31	CHAIN C AND (RESSEQ 106:118)
32	X-RAY DIFFRACTION	32	CHAIN C AND (RESSEQ 119:136)
33	X-RAY DIFFRACTION	33	CHAIN C AND (RESSEQ 137:154)
34	X-RAY DIFFRACTION	34	CHAIN C AND (RESSEQ 155:167)
35	X-RAY DIFFRACTION	35	CHAIN C AND (RESSEQ 181:204)
36	X-RAY DIFFRACTION	36	CHAIN C AND (RESSEQ 205:223)
37	X-RAY DIFFRACTION	37	CHAIN C AND (RESSEQ 224:248)
38	X-RAY DIFFRACTION	38	CHAIN C AND (RESSEQ 249:276)
39	X-RAY DIFFRACTION	39	CHAIN C AND (RESSEQ 277:312)
40	X-RAY DIFFRACTION	40	CHAIN C AND (RESSEQ 313:343)
41	X-RAY DIFFRACTION	41	CHAIN D AND (RESSEQ 2:19)
42	X-RAY DIFFRACTION	42	CHAIN D AND (RESSEQ 20:53)
43	X-RAY DIFFRACTION	43	CHAIN D AND (RESSEQ 54:67)
44	X-RAY DIFFRACTION	44	CHAIN D AND (RESSEQ 68:105)
45	X-RAY DIFFRACTION	45	CHAIN D AND (RESSEQ 106:118)
46	X-RAY DIFFRACTION	46	CHAIN D AND (RESSEQ 119:154)
47	X-RAY DIFFRACTION	47	CHAIN D AND (RESSEQ 155:167)
48	X-RAY DIFFRACTION	48	CHAIN D AND (RESSEQ 181:214)
49	X-RAY DIFFRACTION	49	CHAIN D AND (RESSEQ 215:223)
50	X-RAY DIFFRACTION	50	CHAIN D AND (RESSEQ 224:276)
51	X-RAY DIFFRACTION	51	CHAIN D AND (RESSEQ 277:343)

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