PDB-5q08: Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosph...

ID or keywords:

Entry

Database: PDB / ID: 5q08

Title

Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromo-1,3-thiazol-2-yl)urea

Components

Fructose-1,6-bisphosphatase 1

Fructose 1,6-bisphosphatase

Keywords

HYDROLASE/HYDROLASE INHIBITOR / D3R docking / HYDROLASE-HYDROLASE INHIBITOR complex

Function / homology

Function and homology information

cellular response to raffinose / sucrose biosynthetic process / cellular hypotonic salinity response / cellular response to phorbol 13-acetate 12-myristate / fructose-bisphosphatase / fructose 1,6-bisphosphate 1-phosphatase activity / negative regulation of Ras protein signal transduction / fructose 1,6-bisphosphate metabolic process / cellular response to magnesium ion / fructose 6-phosphate metabolic process ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.2 Å

Model details

For D3R project

Authors

Ruf, A. / Joseph, C. / Alker, A. / Banner, D. / Tetaz, T. / Benz, J. / Kuhn, B. / Rudolph, M.G. / Yang, H. / Shao, C. / Burley, S.K.

Citation

Journal: To be published
Title: Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
Authors: Ruf, A. / Joseph, C. / Alker, A. / Banner, D. / Tetaz, T. / Benz, J. / Kuhn, B. / Rudolph, M.G.

History

Deposition	Apr 18, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 9, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 16, 2019	Group: Data collection / Category: diffrn_radiation / Item: _diffrn_radiation.pdbx_diffrn_protocol
Revision 1.2	Feb 6, 2019	Group: Data collection / Database references / Structure summary Category: audit_author / citation_author / Item: _audit_author.name / _citation_author.name
Revision 1.3	Feb 10, 2021	Group: Structure summary / Category: audit_author / Item: _audit_author.identifier_ORCID
Revision 1.4	Mar 6, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5q08.cif.gz	980 KB	Display	PDBx/mmCIF format
PDB format	pdb5q08.ent.gz	817.8 KB	Display	PDB format
PDBx/mmJSON format	5q08.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q0/5q08 ftp://data.pdbj.org/pub/pdb/validation_reports/q0/5q08	HTTPS FTP

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Group deposition

ID	G_1002030 (23 entries) 5pzq 5pzr 5pzs 5pzt 5pzu 5pzv 5pzw 5pzx 5pzy 5pzz
Title	Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with allosteric inhibitors
Type	undefined
Description	Fructose-1,6-bisphosphatase 1 with inhibitors

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Related structure data

Similar structure data	5q0a-d 2vt5-1 5q07-2 2fhy-d 5q00-2 2fie-d 2fix-d 5q02-d 5q06-d 5pzy-1 2wbd-2 3a29-d 5pzr-d 5zwk-d 5pzx-1 5q0b-d 5pzz-2 5q05-1 2y5l-1 6lw2-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) 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
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (1)

Deposited unit

A: Fructose-1,6-bisphosphatase 1

B: Fructose-1,6-bisphosphatase 1

C: Fructose-1,6-bisphosphatase 1

D: Fructose-1,6-bisphosphatase 1

E: Fructose-1,6-bisphosphatase 1

F: Fructose-1,6-bisphosphatase 1

G: Fructose-1,6-bisphosphatase 1

H: Fructose-1,6-bisphosphatase 1

hetero molecules

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

1

A: Fructose-1,6-bisphosphatase 1

B: Fructose-1,6-bisphosphatase 1

C: Fructose-1,6-bisphosphatase 1

D: Fructose-1,6-bisphosphatase 1

hetero molecules

defined by author&software
149 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Fructose-1,6-bisphosphatase 1

F: Fructose-1,6-bisphosphatase 1

G: Fructose-1,6-bisphosphatase 1

H: Fructose-1,6-bisphosphatase 1

hetero molecules

defined by author&software
149 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	66.220, 285.134, 83.359
Angle α, β, γ (deg.)	90.000, 97.570, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 9 through 37 or resid 39...
2	1	(chain B and (resid 9 through 37 or resid 39...
3	1	(chain C and (resid 9 through 37 or resid 39...
4	1	(chain D and (resid 9 through 37 or resid 39...
5	1	(chain E and (resid 9 through 37 or resid 39...
6	1	(chain F and (resid 9 through 37 or resid 39...
7	1	(chain G and (resid 9 through 37 or resid 39...
8	1	(chain H and (resid 9 through 37 or resid 39...

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASP	ASP	LEU	LEU	(chain A and (resid 9 through 37 or resid 39...	A	A	9 - 37	10 - 38
1	2	THR	THR	GLY	GLY	(chain A and (resid 9 through 37 or resid 39...	A	A	39 - 61	40 - 62
1	3	LEU	LEU	TYR	TYR	(chain A and (resid 9 through 37 or resid 39...	A	A	73 - 139	74 - 140
1	4	LYS	LYS	SER	SER	(chain A and (resid 9 through 37 or resid 39...	A	A	141 - 335	142 - 336
2	1	ASP	ASP	LEU	LEU	(chain B and (resid 9 through 37 or resid 39...	B	B	9 - 37	10 - 38
2	2	THR	THR	GLY	GLY	(chain B and (resid 9 through 37 or resid 39...	B	B	39 - 61	40 - 62
2	3	LEU	LEU	TYR	TYR	(chain B and (resid 9 through 37 or resid 39...	B	B	73 - 139	74 - 140
2	4	LYS	LYS	SER	SER	(chain B and (resid 9 through 37 or resid 39...	B	B	141 - 335	142 - 336
3	1	ASP	ASP	LEU	LEU	(chain C and (resid 9 through 37 or resid 39...	C	C	9 - 37	10 - 38
3	2	THR	THR	GLY	GLY	(chain C and (resid 9 through 37 or resid 39...	C	C	39 - 61	40 - 62
3	3	LEU	LEU	TYR	TYR	(chain C and (resid 9 through 37 or resid 39...	C	C	73 - 139	74 - 140
3	4	LYS	LYS	SER	SER	(chain C and (resid 9 through 37 or resid 39...	C	C	141 - 335	142 - 336
4	1	ASP	ASP	LEU	LEU	(chain D and (resid 9 through 37 or resid 39...	D	D	9 - 37	10 - 38
4	2	THR	THR	GLY	GLY	(chain D and (resid 9 through 37 or resid 39...	D	D	39 - 61	40 - 62
4	3	LEU	LEU	TYR	TYR	(chain D and (resid 9 through 37 or resid 39...	D	D	73 - 139	74 - 140
4	4	LYS	LYS	SER	SER	(chain D and (resid 9 through 37 or resid 39...	D	D	141 - 335	142 - 336
5	1	ASP	ASP	LEU	LEU	(chain E and (resid 9 through 37 or resid 39...	E	E	9 - 37	10 - 38
5	2	THR	THR	GLY	GLY	(chain E and (resid 9 through 37 or resid 39...	E	E	39 - 61	40 - 62
5	3	LEU	LEU	TYR	TYR	(chain E and (resid 9 through 37 or resid 39...	E	E	73 - 139	74 - 140
5	4	LYS	LYS	SER	SER	(chain E and (resid 9 through 37 or resid 39...	E	E	141 - 335	142 - 336
6	1	ASP	ASP	LEU	LEU	(chain F and (resid 9 through 37 or resid 39...	F	F	9 - 37	10 - 38
6	2	THR	THR	GLY	GLY	(chain F and (resid 9 through 37 or resid 39...	F	F	39 - 61	40 - 62
6	3	LEU	LEU	TYR	TYR	(chain F and (resid 9 through 37 or resid 39...	F	F	73 - 139	74 - 140
6	4	LYS	LYS	SER	SER	(chain F and (resid 9 through 37 or resid 39...	F	F	141 - 335	142 - 336
7	1	ASP	ASP	LEU	LEU	(chain G and (resid 9 through 37 or resid 39...	G	G	9 - 37	10 - 38
7	2	THR	THR	GLY	GLY	(chain G and (resid 9 through 37 or resid 39...	G	G	39 - 61	40 - 62
7	3	LEU	LEU	TYR	TYR	(chain G and (resid 9 through 37 or resid 39...	G	G	73 - 139	74 - 140
7	4	LYS	LYS	SER	SER	(chain G and (resid 9 through 37 or resid 39...	G	G	141 - 335	142 - 336
8	1	ASP	ASP	LEU	LEU	(chain H and (resid 9 through 37 or resid 39...	H	H	9 - 37	10 - 38
8	2	THR	THR	GLY	GLY	(chain H and (resid 9 through 37 or resid 39...	H	H	39 - 61	40 - 62
8	3	LEU	LEU	TYR	TYR	(chain H and (resid 9 through 37 or resid 39...	H	H	73 - 139	74 - 140
8	4	LYS	LYS	SER	SER	(chain H and (resid 9 through 37 or resid 39...	H	H	141 - 335	142 - 336

#1: Protein	Fructose-1,6-bisphosphatase 1 / Fructose 1,6-bisphosphatase / Growth-inhibiting protein 17 / cDNA FLJ75786 / highly similar to Homo sapiens fructose-1 / 6- ...Growth-inhibiting protein 17 / cDNA FLJ75786 / highly similar to Homo sapiens fructose-1 / 6-bisphosphatase 1 (FBP1) / mRNA Mass: 36859.418 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: FBP1, hCG_1640493 / Production host: Escherichia coli (E. coli) References: UniProt: Q2TU34, UniProt: P09467*PLUS, fructose-bisphosphatase
#2: Chemical	ChemComp-967 / N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide Mass: 418.309 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₂H₈BrN₃O₃S₃
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1321 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.73 Å³/Da / Density % sol: 54.99 %
Crystal grow	Temperature: 300 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.1M HEPES pH 7.0, 0.1M AMMONIUM ACETATE, 12%-25% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.987 Å
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Dec 8, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 2.2→29.213 Å / Num. obs: 153919 / % possible obs: 99.79 %

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification	NB
PHENIX	1.11.1_2575	refinement
PDB_EXTRACT	3.23	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.2→29.213 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 20.85 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2045	7746	5.03 %
R_work	0.1575	146173	-
obs	0.1599	153919	99.79 %

Solvent computation

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

Displacement parameters

B_iso max: 142.77 Å² / B_iso mean: 37.7687 Å² / B_iso min: 8.79 Å²

Refinement step

Cycle: final / Resolution: 2.2→29.213 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19456	0	176	1321	20953
B_iso mean	-	-	39.25	42.02	-
Num. residues	-	-	-	-	2542

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	20062
X-RAY DIFFRACTION	f_angle_d	0.936	27117
X-RAY DIFFRACTION	f_chiral_restr	0.058	3062
X-RAY DIFFRACTION	f_plane_restr	0.006	3461
X-RAY DIFFRACTION	f_dihedral_angle_d	11.383	12175

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	2	B	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	3	C	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	4	D	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	5	E	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	6	F	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	7	G	12116	X-RAY DIFFRACTION	8.572	TORSIONAL
1	8	H	12116	X-RAY DIFFRACTION	8.572	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.2-2.225	0.3301	251	0.2755	4568	4819	94
2.225-2.2512	0.286	243	0.2307	4903	5146	100
2.2512-2.2786	0.2854	258	0.2178	4864	5122	100
2.2786-2.3074	0.2519	310	0.2034	4849	5159	100
2.3074-2.3378	0.2757	248	0.1905	4846	5094	100
2.3378-2.3698	0.2366	253	0.1845	4936	5189	100
2.3698-2.4036	0.2416	262	0.178	4822	5084	100
2.4036-2.4395	0.2346	251	0.1789	4906	5157	100
2.4395-2.4776	0.2561	262	0.1831	4841	5103	100
2.4776-2.5182	0.2504	267	0.1824	4881	5148	100
2.5182-2.5616	0.2652	274	0.1825	4886	5160	100
2.5616-2.6082	0.2478	251	0.1789	4842	5093	100
2.6082-2.6583	0.2366	256	0.1702	4901	5157	100
2.6583-2.7125	0.2312	241	0.1645	4884	5125	100
2.7125-2.7714	0.2382	248	0.1644	4933	5181	100
2.7714-2.8359	0.2176	244	0.1583	4862	5106	100
2.8359-2.9067	0.2069	291	0.1523	4835	5126	100
2.9067-2.9852	0.2174	270	0.1553	4883	5153	100
2.9852-3.073	0.2103	242	0.1534	4882	5124	100
3.073-3.1721	0.2005	245	0.1518	4912	5157	100
3.1721-3.2853	0.2042	231	0.1528	4906	5137	100
3.2853-3.4166	0.2137	259	0.1546	4891	5150	100
3.4166-3.5719	0.2084	238	0.1479	4880	5118	100
3.5719-3.7598	0.1745	282	0.1413	4881	5163	100
3.7598-3.9948	0.1823	271	0.1386	4874	5145	100
3.9948-4.3024	0.1516	253	0.1321	4891	5144	100
4.3024-4.7337	0.1462	283	0.119	4916	5199	100
4.7337-5.4149	0.1658	235	0.1309	4891	5126	100
5.4149-6.808	0.1989	260	0.1667	4892	5152	100
6.808-29.2151	0.1877	267	0.1614	4915	5182	99

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	0.2382	0.0283	0.0685	0.1513	0.0431	0.149	-0.0918	-0.0395	0.0336	-0.2522	-0.0257	-0.0463	-0.0332	0.0665	-0.0689	0.2431	0.0037	0.019	0.1503	0.0418	0.1883	37.6607	15.9894	-5.5378
2	0.0525	-0.0267	-0.0045	0.0334	-0.0066	0.0896	-0.0595	0.0365	0.0621	-0.2884	0.0109	0.1245	-0.0881	0.0116	-0.0083	0.3116	0.0409	-0.0845	0.1732	0.027	0.2587	20.0947	22.8678	-7.8307
3	0.0089	0.0132	-0.0164	0.0266	-0.0181	0.0543	0.0261	-0.0109	0.1058	-0.1238	0.0145	0.0629	-0.0771	-0.0269	0.0661	0.4106	0.1731	-0.2489	-0.117	0.2179	0.1347	18.4048	31.3729	-10.1902
4	0.0014	0.0026	0.0013	0.0199	-0.0067	0.0072	-0.0406	-0.0305	-0.0063	0.0862	0.0385	0.0112	-0.0416	0.0314	0.001	0.1251	0.019	0.0414	0.3705	0.0329	0.2503	22.1682	0.8521	31.3703
5	0.0063	-0.0331	-0.0013	0.1644	0.0158	0.0039	-0.0103	-0.0537	-0.0565	-0.0849	-0.0664	0.1447	0.0492	-0.0483	-0.014	0.1224	-0.0021	0.0074	0.2096	0.0093	0.2705	15.9072	-3.1799	8.891
6	0.0492	-0.0128	0.0327	0.1243	0.0381	0.0457	-0.008	0.0017	-0.0414	-0.0503	-0.1146	0.1516	-0.0055	-0.0382	-0.0895	0.0835	-0.0252	0.0333	0.2528	0.0211	0.3933	5.1162	-1.588	13.4673
7	0.0019	0.001	0.0026	0.0003	0.0003	0.0045	-0.0319	-0.0044	-0.0465	0.0256	0.0006	0.0465	0.0314	-0.0164	-0.0047	0.0746	0.0246	0.1715	0.2888	0.009	0.3912	1.9811	-1.3749	23.6676
8	0.0135	0.0007	0.0209	0.0125	0.0186	0.0973	-0.0768	-0.0726	-0.0141	0.052	0.0563	0.1345	-0.0877	-0.0165	-0.0053	0.1289	0.0436	0.0302	0.1961	0.0037	0.2308	14.3798	11.5314	20.0825
9	0.0325	-0.0382	-0.0117	0.0452	0.0034	0.0082	0.0195	0.0308	0.0173	0.0334	0.0163	0.0578	-0.1153	-0.0049	0.0042	0.2676	0.1233	-0.0294	0.2612	-0.0523	0.4556	3.5238	32.2156	9.8314
10	0.0193	0.0004	-0.0273	0.0299	0.0232	0.1751	-0.0254	-0.0457	-0.0811	0.0008	0.0536	0.2777	-0.1427	-0.1306	0.0282	0.0379	0.1199	0.0081	0.2621	-0.0437	0.513	1.2777	19.0387	17.7465
11	0.0027	-0.003	-0.0022	0.0049	0.0011	0.0057	0.0035	-0.0217	0.0439	-0.0712	-0.0078	-0.0526	-0.0102	-0.0224	-0.0002	0.3715	-0.019	0.0882	0.2272	0.0431	0.1994	47.3848	6.4596	-14.7529
12	0.0035	0.0059	0.0057	0.0051	0.0079	0.0078	0.0277	0.0594	-0.0947	-0.1444	-0.0388	0.1356	-0.0013	-0.0688	-0	0.1732	0.0266	0.0033	0.1935	0.0055	0.1733	31.4678	-9.2087	-6.74
13	0.0521	0.0196	0.0062	0.0177	0.0116	0.0051	-0.0034	0.0388	-0.1383	0.0098	0.0612	0.0399	0.0436	-0.0081	0.0264	0.2568	0.0555	0.0274	0.1918	0.0452	0.0854	36.4182	-15.9642	-15.0879
14	0.0025	-0.0002	-0.0005	-0.0008	-0.0007	0.0018	0.0579	-0.01	-0.0564	-0.0948	-0.0478	0.0534	0.0042	-0.0054	0	0.2992	0.0573	0.0319	0.2176	0.0245	0.1355	43.1094	-13.7981	-22.7796
15	0.043	0.0469	0.0232	0.0907	0.0306	0.028	0.034	0.0482	0.083	-0.1433	-0.0217	-0.0617	-0.0149	0.1177	-0.0291	0.1586	0.0114	0.0547	0.2036	0.0274	0.1614	50.0075	-8.8777	-6.8183
16	0.011	-0.0054	0.0167	0.0074	-0.011	0.0589	-0.1082	0.0611	-0.0683	-0.0336	-0.0979	-0.0737	0.0505	0.025	-0.0075	0.182	0.0775	0.0536	0.237	0.0285	0.2587	61.6079	-28.8508	4.0323
17	0.0139	0.0046	0.0124	0.0004	0.0009	0.0143	0.0183	0.0131	-0.0404	-0.022	0.0392	-0.0695	0.1201	-0.0414	-0	0.2507	0.0175	0.0401	0.2343	0.0212	0.2006	51.8023	-21.0426	-6.41
18	0.0084	0.0238	0.0058	0.0754	0.0258	0.0129	-0.0347	0.0073	-0.0423	-0.1923	-0.0562	-0.0573	0.0897	0.0574	-0.0181	0.1828	0.0568	0.092	0.2564	-0.001	0.2125	59.6677	-24.6368	-11.3742
19	0.0217	-0.0522	-0.0018	0.0945	-0.0056	0.0422	-0.0125	-0.0461	0.0629	0.0997	0.0379	0.0205	-0.0378	-0.0361	0.0005	0.1551	0.021	0.0344	0.2064	0.0166	0.1448	36.2416	-4.764	24.9468
20	0.0621	0.0327	0.0308	0.1863	-0.0201	0.0965	-0.0044	-0.024	-0.0158	0.1045	-0.0096	0.0173	0.1273	0.0059	-0.0361	0.1371	0.0226	0.0151	0.1339	0.0458	0.1031	42.0381	-21.9978	19.7232
21	0.0293	-0.0069	-0.025	0.0123	-0.0042	0.0154	-0.0414	-0.083	0.0161	0.0398	0.0352	-0.0077	0.0476	0.057	-0.0001	0.1686	0.0508	-0.005	0.1778	0.037	0.1269	47.6563	-27.023	24.6716
22	0.1069	0.0151	0.0165	0.0146	-0.0082	0.0103	0.0717	-0.0333	-0.1953	0.12	-0.0085	-0.0858	0.0335	0.049	-0.0041	0.2637	0.0281	-0.0594	0.1599	0.0404	0.258	-0.6086	51.4263	42.6937
23	0.1016	-0.0689	-0.06	0.0413	0.0373	0.0327	0.0104	-0.0483	-0.2894	0.0941	-0.0638	-0.0486	0.0912	0.0024	-0.1055	0.3479	-0.0112	-0.0806	0.1785	0.1246	0.3689	-4.8014	42.2673	45.8798
24	0.0287	0.0425	-0.0528	0.1079	-0.1219	0.1373	0.0361	-0.1161	-0.2614	0.0732	0.0772	0.1055	-0.0405	-0.1171	0.0354	0.1471	-0.0382	-0.0136	0.2052	0.053	0.4313	-24.9313	45.0918	38.9717
25	0.0098	-0.0144	-0.0106	0.0342	-0.0136	0.1366	0.0833	-0.0412	-0.2461	0.1343	-0.0207	-0.0235	0.1448	-0.1311	0.0643	0.2928	-0.0808	-0.0546	0.1992	0.0995	0.5549	-20.6799	35.4782	43.1111
26	0.0639	0.0398	-0.0171	0.0736	-0.0533	0.0468	0.0337	0.1572	0.0225	0.0058	0.0451	0.0619	-0.145	-0.0574	0.0132	0.1865	0.0443	-0.0433	0.2506	-0.0029	0.1873	-18.261	69.5461	16.317
27	0.1256	0.0372	-0.031	0.013	-0.0111	0.1501	0.0263	0.296	-0.2662	-0.0495	-0.0554	0.1237	-0.0685	-0.1036	-0.015	0.1062	0.0053	-0.0673	0.2514	-0.1326	0.3319	-22.2178	51.1188	15.2452
28	0.0185	0.0215	-0.0073	0.0589	-0.0139	0.0131	-0.0063	0.2066	-0.1833	0.0295	0.0899	0.1265	0.0219	-0.0841	0.0666	0.1792	0.0161	-0.0641	0.3689	-0.1442	0.4185	-29.7864	47.9735	11.8767
29	0.0106	-0.0051	-0.0044	0.0057	-0.0025	0.0064	0.035	-0.0164	-0.0363	0.0692	0.0262	-0.0246	-0.0062	0.0042	0.0012	0.4141	0.0315	-0.0252	0.2023	0.0404	0.2223	6.9295	59.6162	54.9658
30	0.0116	0.005	0.0007	0.0069	0.0104	0.0118	0.0806	-0.0721	0.0323	0.0235	0.0035	0.0537	-0.0229	-0.0839	0.0001	0.2576	-0.0055	0.0151	0.1885	0.0031	0.1822	-6.3814	75.6725	43.1572
31	0.0098	0.0019	-0.0008	0.0163	0.0156	0.0107	0.0076	-0.0514	0.064	-0.0149	0.0236	0.0684	-0.0065	-0.0226	-0.0001	0.2471	-0.0392	0.0211	0.1788	0.0144	0.1327	-3.5276	82.1924	52.601
32	0.0005	-0.0021	0.0014	0.0024	-0.0026	0.0023	0.0409	-0.0584	0.0683	0.0756	-0.0693	0.054	-0.0011	-0.0109	0.0001	0.3441	-0.0585	-0.0074	0.2396	-0.0229	0.1637	1.171	79.6126	61.8497
33	0.0038	-0.0072	-0.0034	0.012	-0.0043	0.0048	0.0285	-0.1142	-0.0436	0.0458	-0.0261	-0.018	-0.0021	-0.0174	0	0.276	-0.0271	-0.0013	0.2305	0.0113	0.1004	6.2823	80.4165	55.3875
34	0.0154	-0.015	-0.013	0.0139	0.0157	0.0082	0.0468	-0.0325	0.0113	0.0241	-0.1084	-0.0534	0.0866	0.1172	-0	0.2406	0.0129	-0.0422	0.2081	0.0352	0.178	14.1778	72.2423	44.5803
35	0.0035	-0.0102	0.0027	0.0125	-0.0022	0.0062	-0.0486	-0.0422	-0.0619	0.0426	-0.1295	-0.0693	-0.0244	0.1043	-0.0004	0.2009	-0.057	-0.0186	0.2848	0.0115	0.237	25.84	94.795	40.7603
36	0.005	-0.0092	-0.0059	0.0028	0.004	0.0149	0.0967	-0.0581	0.0517	0.0959	-0.0275	-0.0637	-0.1352	0.0411	0	0.2599	-0.0275	0.0086	0.213	-0.0004	0.1718	13.6097	87.0341	48.2591
37	0.0059	0.0081	0.0013	0.0022	0.0015	0.0095	-0.0199	-0.0442	-0.0287	0.1522	-0.0803	-0.004	-0.1312	0.0308	-0.0001	0.2566	-0.081	-0.0449	0.2358	-0.0012	0.1659	19.9145	90.5205	55.1335
38	0.0071	-0.0014	0.0039	0.0022	0.001	0.0019	0.0019	0.0733	0.0349	-0.0196	0.0241	0.0435	-0.0142	-0.0242	-0.0001	0.2971	-0.0072	-0.0426	0.4406	0.0231	0.2015	-8.9396	79.8519	8.0477
39	0.0059	0.0135	-0.0006	0.0139	0.002	0.003	-0.0091	0.051	-0.0578	-0.0525	0.0298	-0.0177	0.0723	0.0227	0	0.2181	0.0175	-0.0058	0.1859	-0.0132	0.1571	7.4108	67.1344	20.4664
40	0.0075	0.0024	-0.0079	0.0066	-0.0047	0.0086	0.0414	-0.0045	-0.0996	-0.0343	-0.0552	-0.0934	0.0373	0.0491	0	0.3665	-0.0016	0.0012	0.3275	-0.0105	0.1659	13.9239	71.6503	7.7124
41	0.0073	0.0081	-0.001	0.0204	-0.0055	0.0022	0.0361	-0.0399	-0.0643	-0.0423	-0.0169	-0.1014	0.0102	0.0361	0.0001	0.3763	0.0028	0.0379	0.2863	0.0094	0.1785	14.6801	78.0478	10.6911
42	0.0329	-0.0119	-0.0138	0.0194	0.0065	0.0008	0.0267	0.1101	0.0346	-0.0816	0.0111	0.0386	-0.035	0.043	0	0.2119	0.0128	-0.0025	0.1559	0.019	0.1216	2.4558	86.151	20.0102
43	0.0074	0.0041	-0.0015	0.0008	-0.0021	0.0001	-0.074	-0.0189	-0.0368	-0.0582	-0.0504	-0.0558	-0.0608	0.0251	-0.0001	0.2544	-0.0703	0.0524	0.2735	0.0209	0.2424	25.2171	100.2574	28.7926
44	0.0089	0.0066	0.0087	0.0091	-0.0113	0.0226	0.0588	0.0589	0.0687	0.0659	0.0795	-0.0477	-0.0988	0.0613	-0.0001	0.2895	-0.0367	0.0416	0.1772	-0.0129	0.1856	16.3983	94.921	26.9452
45	0.0043	0.0085	0.0107	0.006	0.0078	0.0065	0.066	0.0949	-0.0558	-0.0163	-0.0482	-0.0788	-0.0005	0.1007	0	0.3178	-0.0024	0.0408	0.2277	0.0266	0.2044	17.7222	94.0387	14.5917

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 9 through 122 )	A	9 - 122
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 123 through 247 )	A	123 - 247
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 248 through 335 )	A	248 - 335
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 9 through 28 )	B	9 - 28
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 29 through 88 )	B	29 - 88
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 89 through 131 )	B	89 - 131
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 132 through 148 )	B	132 - 148
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 149 through 212 )	B	149 - 212
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 213 through 247 )	B	213 - 247
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 248 through 335 )	B	248 - 335
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 9 through 28 )	C	9 - 28
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 29 through 88 )	C	29 - 88
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 89 through 131 )	C	89 - 131
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 132 through 148 )	C	132 - 148
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 149 through 212 )	C	149 - 212
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 213 through 247 )	C	213 - 247
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 248 through 290 )	C	248 - 290
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 291 through 335 )	C	291 - 335
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 9 through 122 )	D	9 - 122
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 123 through 247 )	D	123 - 247
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 248 through 335 )	D	248 - 335
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 9 through 106 )	E	9 - 106
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 107 through 170 )	E	107 - 170
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 171 through 247 )	E	171 - 247
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 248 through 335 )	E	248 - 335
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 9 through 122 )	F	9 - 122
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 123 through 247 )	F	123 - 247
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 248 through 335 )	F	248 - 335
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 9 through 28 )	G	9 - 28
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 29 through 88 )	G	29 - 88
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 89 through 131 )	G	89 - 131
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 132 through 148 )	G	132 - 148
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 149 through 170 )	G	149 - 170
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 171 through 212 )	G	171 - 212
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 213 through 247 )	G	213 - 247
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 248 through 290 )	G	248 - 290
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 291 through 335 )	G	291 - 335
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 9 through 28 )	H	9 - 28
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 29 through 88 )	H	29 - 88
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 89 through 122 )	H	89 - 122
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 123 through 155 )	H	123 - 155
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 156 through 212 )	H	156 - 212
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 213 through 231 )	H	213 - 231
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 232 through 274 )	H	232 - 274
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 275 through 335 )	H	275 - 335

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