PDB-2jbm: QPRTASE STRUCTURE FROM HUMAN

ID or keywords:

Entry

Database: PDB / ID: 2jbm

Title

QPRTASE STRUCTURE FROM HUMAN

Components

NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

Keywords

TRANSFERASE / NAD / ENZYME / METABOLISM / POLYMORPHISM / GLYCOSYLTRANSFERASE / PYRIDINE NUCLEOTIDE BIOSYNTHESIS

Function / homology

Function and homology information

quinolinate catabolic process / nicotinate-nucleotide diphosphorylase (carboxylating) / nicotinate-nucleotide diphosphorylase (carboxylating) activity / Nicotinate metabolism / NAD metabolic process / NAD biosynthetic process / catalytic complex / extracellular exosome / identical protein binding / cytoplasm / cytosol
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2 Å

Authors

Liu, H. / Naismith, J.H.

Citation

Journal: J.Mol.Biol. / Year: 2007
Title: Structural and Kinetic Characterization of Quinolinate Phosphoribosyltransferase (Hqprtase) from Homo Sapiens.
Authors: Liu, H. / Woznica, K. / Catton, G. / Crawford, A. / Bottinf, N. / Naismith, J.H.

History

Deposition	Dec 8, 2006	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 13, 2007	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	May 8, 2024	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 / struct_ncs_dom_lim / 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_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 / _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	2jbm.cif.gz	667.7 KB	Display	PDBx/mmCIF format
PDB format	pdb2jbm.ent.gz	554.3 KB	Display	PDB format
PDBx/mmJSON format	2jbm.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2jbm_validation.pdf.gz	471.1 KB	Display	wwPDB validaton report
Full document	2jbm_full_validation.pdf.gz	497.5 KB	Display
Data in XML	2jbm_validation.xml.gz	68.7 KB	Display
Data in CIF	2jbm_validation.cif.gz	112.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jb/2jbm ftp://data.pdbj.org/pub/pdb/validation_reports/jb/2jbm	HTTPS FTP

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Related structure data

Similar structure data	5ayy-2 5ayy-1 1x1o-1 4i9a-1 5ayz-2 5ayx-d 2b7n-1 5huo-1 4kwv-d 2b7p-1 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

Deposited unit

A: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

B: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

C: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

D: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

E: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

F: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

G: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

H: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

I: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

J: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

K: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

L: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

hetero molecules

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

1

A: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

B: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

C: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

D: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

E: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

F: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

hetero molecules

defined by software
187 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

H: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

I: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

J: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

K: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

L: NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE

hetero molecules

defined by software
187 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	110.925, 179.288, 194.555
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASP	ASP	GLY	GLY	1	A	A	4 - 80	4 - 80
2	1	ASP	ASP	GLY	GLY	1	B	B	4 - 80	4 - 80
3	1	ASP	ASP	GLY	GLY	1	C	C	4 - 80	4 - 80
4	1	ASP	ASP	GLY	GLY	1	D	D	4 - 80	4 - 80
5	1	ASP	ASP	GLY	GLY	1	E	E	4 - 80	4 - 80
6	1	ASP	ASP	GLY	GLY	1	F	F	4 - 80	4 - 80
7	1	ASP	ASP	GLY	GLY	1	G	G	4 - 80	4 - 80
8	1	ASP	ASP	GLY	GLY	1	H	H	4 - 80	4 - 80
9	1	ASP	ASP	GLY	GLY	1	I	I	4 - 80	4 - 80
10	1	ASP	ASP	GLY	GLY	1	J	J	4 - 80	4 - 80
11	1	ASP	ASP	GLY	GLY	1	K	K	4 - 80	4 - 80
12	1	ASP	ASP	GLY	GLY	1	L	L	4 - 80	4 - 80
1	2	SER	SER	ALA	ALA	4	A	A	81 - 96	81 - 96
2	2	SER	SER	ALA	ALA	4	B	B	81 - 96	81 - 96
3	2	SER	SER	ALA	ALA	4	C	C	81 - 96	81 - 96
4	2	SER	SER	ALA	ALA	4	D	D	81 - 96	81 - 96
5	2	SER	SER	ALA	ALA	4	E	E	81 - 96	81 - 96
6	2	SER	SER	ALA	ALA	4	F	F	81 - 96	81 - 96
7	2	SER	SER	ALA	ALA	4	G	G	81 - 96	81 - 96
8	2	SER	SER	ALA	ALA	4	H	H	81 - 96	81 - 96
9	2	SER	SER	ALA	ALA	4	I	I	81 - 96	81 - 96
10	2	SER	SER	ALA	ALA	4	J	J	81 - 96	81 - 96
11	2	SER	SER	ALA	ALA	4	K	K	81 - 96	81 - 96
12	2	SER	SER	ALA	ALA	4	L	L	81 - 96	81 - 96
1	3	HIS	HIS	ASP	ASP	1	A	A	97 - 165	97 - 165
2	3	HIS	HIS	ASP	ASP	1	B	B	97 - 165	97 - 165
3	3	HIS	HIS	ASP	ASP	1	C	C	97 - 165	97 - 165
4	3	HIS	HIS	ASP	ASP	1	D	D	97 - 165	97 - 165
5	3	HIS	HIS	ASP	ASP	1	E	E	97 - 165	97 - 165
6	3	HIS	HIS	ASP	ASP	1	F	F	97 - 165	97 - 165
7	3	HIS	HIS	ASP	ASP	1	G	G	97 - 165	97 - 165
8	3	HIS	HIS	ASP	ASP	1	H	H	97 - 165	97 - 165
9	3	HIS	HIS	ASP	ASP	1	I	I	97 - 165	97 - 165
10	3	HIS	HIS	ASP	ASP	1	J	J	97 - 165	97 - 165
11	3	HIS	HIS	ASP	ASP	1	K	K	97 - 165	97 - 165
12	3	HIS	HIS	ASP	ASP	1	L	L	97 - 165	97 - 165
1	4	LEU	LEU	HIS	HIS	4	A	A	166 - 176	166 - 176
2	4	LEU	LEU	HIS	HIS	4	B	B	166 - 176	166 - 176
3	4	LEU	LEU	HIS	HIS	4	C	C	166 - 176	166 - 176
4	4	LEU	LEU	HIS	HIS	4	D	D	166 - 176	166 - 176
5	4	LEU	LEU	HIS	HIS	4	E	E	166 - 176	166 - 176
6	4	LEU	LEU	HIS	HIS	4	F	F	166 - 176	166 - 176
7	4	LEU	LEU	HIS	HIS	4	G	G	166 - 176	166 - 176
8	4	LEU	LEU	HIS	HIS	4	H	H	166 - 176	166 - 176
9	4	LEU	LEU	HIS	HIS	4	I	I	166 - 176	166 - 176
10	4	LEU	LEU	HIS	HIS	4	J	J	166 - 176	166 - 176
11	4	LEU	LEU	HIS	HIS	4	K	K	166 - 176	166 - 176
12	4	LEU	LEU	HIS	HIS	4	L	L	166 - 176	166 - 176
1	5	VAL	VAL	ASP	ASP	2	A	A	177 - 195	177 - 195
2	5	VAL	VAL	ASP	ASP	2	B	B	177 - 195	177 - 195
3	5	VAL	VAL	ASP	ASP	2	C	C	177 - 195	177 - 195
4	5	VAL	VAL	ASP	ASP	2	D	D	177 - 195	177 - 195
5	5	VAL	VAL	ASP	ASP	2	E	E	177 - 195	177 - 195
6	5	VAL	VAL	ASP	ASP	2	F	F	177 - 195	177 - 195
7	5	VAL	VAL	ASP	ASP	2	G	G	177 - 195	177 - 195
8	5	VAL	VAL	ASP	ASP	2	H	H	177 - 195	177 - 195
9	5	VAL	VAL	ASP	ASP	2	I	I	177 - 195	177 - 195
10	5	VAL	VAL	ASP	ASP	2	J	J	177 - 195	177 - 195
11	5	VAL	VAL	ASP	ASP	2	K	K	177 - 195	177 - 195
12	5	VAL	VAL	ASP	ASP	2	L	L	177 - 195	177 - 195
1	6	PHE	PHE	GLU	GLU	1	A	A	196 - 203	196 - 203
2	6	PHE	PHE	GLU	GLU	1	B	B	196 - 203	196 - 203
3	6	PHE	PHE	GLU	GLU	1	C	C	196 - 203	196 - 203
4	6	PHE	PHE	GLU	GLU	1	D	D	196 - 203	196 - 203
5	6	PHE	PHE	GLU	GLU	1	E	E	196 - 203	196 - 203
6	6	PHE	PHE	GLU	GLU	1	F	F	196 - 203	196 - 203
7	6	PHE	PHE	GLU	GLU	1	G	G	196 - 203	196 - 203
8	6	PHE	PHE	GLU	GLU	1	H	H	196 - 203	196 - 203
9	6	PHE	PHE	GLU	GLU	1	I	I	196 - 203	196 - 203
10	6	PHE	PHE	GLU	GLU	1	J	J	196 - 203	196 - 203
11	6	PHE	PHE	GLU	GLU	1	K	K	196 - 203	196 - 203
12	6	PHE	PHE	GLU	GLU	1	L	L	196 - 203	196 - 203
1	7	CYS	CYS	ALA	ALA	4	A	A	204 - 216	204 - 216
2	7	CYS	CYS	ALA	ALA	4	B	B	204 - 216	204 - 216
3	7	CYS	CYS	ALA	ALA	4	C	C	204 - 216	204 - 216
4	7	CYS	CYS	ALA	ALA	4	D	D	204 - 216	204 - 216
5	7	CYS	CYS	ALA	ALA	4	E	E	204 - 216	204 - 216
6	7	CYS	CYS	ALA	ALA	4	F	F	204 - 216	204 - 216
7	7	CYS	CYS	ALA	ALA	4	G	G	204 - 216	204 - 216
8	7	CYS	CYS	ALA	ALA	4	H	H	204 - 216	204 - 216
9	7	CYS	CYS	ALA	ALA	4	I	I	204 - 216	204 - 216
10	7	CYS	CYS	ALA	ALA	4	J	J	204 - 216	204 - 216
11	7	CYS	CYS	ALA	ALA	4	K	K	204 - 216	204 - 216
12	7	CYS	CYS	ALA	ALA	4	L	L	204 - 216	204 - 216
1	8	ALA	ALA	THR	THR	1	A	A	218 - 236	218 - 236
2	8	ALA	ALA	THR	THR	1	B	B	218 - 236	218 - 236
3	8	ALA	ALA	THR	THR	1	C	C	218 - 236	218 - 236
4	8	ALA	ALA	THR	THR	1	D	D	218 - 236	218 - 236
5	8	ALA	ALA	THR	THR	1	E	E	218 - 236	218 - 236
6	8	ALA	ALA	THR	THR	1	F	F	218 - 236	218 - 236
7	8	ALA	ALA	THR	THR	1	G	G	218 - 236	218 - 236
8	8	ALA	ALA	THR	THR	1	H	H	218 - 236	218 - 236
9	8	ALA	ALA	THR	THR	1	I	I	218 - 236	218 - 236
10	8	ALA	ALA	THR	THR	1	J	J	218 - 236	218 - 236
11	8	ALA	ALA	THR	THR	1	K	K	218 - 236	218 - 236
12	8	ALA	ALA	THR	THR	1	L	L	218 - 236	218 - 236
1	9	VAL	VAL	ALA	ALA	4	A	A	237 - 246	237 - 246
2	9	VAL	VAL	ALA	ALA	4	B	B	237 - 246	237 - 246
3	9	VAL	VAL	ALA	ALA	4	C	C	237 - 246	237 - 246
4	9	VAL	VAL	ALA	ALA	4	D	D	237 - 246	237 - 246
5	9	VAL	VAL	ALA	ALA	4	E	E	237 - 246	237 - 246
6	9	VAL	VAL	ALA	ALA	4	F	F	237 - 246	237 - 246
7	9	VAL	VAL	ALA	ALA	4	G	G	237 - 246	237 - 246
8	9	VAL	VAL	ALA	ALA	4	H	H	237 - 246	237 - 246
9	9	VAL	VAL	ALA	ALA	4	I	I	237 - 246	237 - 246
10	9	VAL	VAL	ALA	ALA	4	J	J	237 - 246	237 - 246
11	9	VAL	VAL	ALA	ALA	4	K	K	237 - 246	237 - 246
12	9	VAL	VAL	ALA	ALA	4	L	L	237 - 246	237 - 246
1	10	VAL	VAL	LYS	LYS	1	A	A	247 - 286	247 - 286
2	10	VAL	VAL	LYS	LYS	1	B	B	247 - 286	247 - 286
3	10	VAL	VAL	LYS	LYS	1	C	C	247 - 286	247 - 286
4	10	VAL	VAL	LYS	LYS	1	D	D	247 - 286	247 - 286
5	10	VAL	VAL	LYS	LYS	1	E	E	247 - 286	247 - 286
6	10	VAL	VAL	LYS	LYS	1	F	F	247 - 286	247 - 286
7	10	VAL	VAL	LYS	LYS	1	G	G	247 - 286	247 - 286
8	10	VAL	VAL	LYS	LYS	1	H	H	247 - 286	247 - 286
9	10	VAL	VAL	LYS	LYS	1	I	I	247 - 286	247 - 286
10	10	VAL	VAL	LYS	LYS	1	J	J	247 - 286	247 - 286
11	10	VAL	VAL	LYS	LYS	1	K	K	247 - 286	247 - 286
12	10	VAL	VAL	LYS	LYS	1	L	L	247 - 286	247 - 286

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10

#1: Protein	NICOTINATE-NUCLEOTIDE PYROPHOSPHORYLASE / QUINOLINATE PHOSPHORIBOSYLTRANSFERASE / QAPRTASE / QPRTASE Mass: 30973.639 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 References: UniProt: Q15274, nicotinate-nucleotide diphosphorylase (carboxylating)
#2: Chemical	ChemComp-SRT / S,R MESO-TARTARIC ACID Mass: 150.087 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₄H₆O₆
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3040 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	EXTRA GLY AND ALA AT N-TERM DUE TO CLONING, NOT SEEN IN STRUCTURE OUR SEQUENCE MATCHES GI17511917GB ...EXTRA GLY AND ALA AT N-TERM DUE TO CLONING, NOT SEEN IN STRUCTURE OUR SEQUENCE MATCHES GI17511917GB AAH18910.1 QUINOLINATE PHOSPHORIBOSYLTRANSFERASE (NICOTINATE- NUCLEOTIDE PYROPHOSPHORYLASE (CARBOXYLATING)) BUT THERE ARE OTHER HUMAN SEQUENCES IN DATABASE

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.45 Å³/Da / Density % sol: 49.41 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.934
Detector	Type: ADSC CCD / Detector: CCD / Date: Dec 14, 2002
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.934 Å / Relative weight: 1
Reflection	Resolution: 1.61→60.86 Å / Num. obs: 261406 / % possible obs: 86.5 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / R_merge(I) obs: 0.07 / Net I/σ(I): 8.6
Reflection shell	Resolution: 1.9→1.95 Å / Redundancy: 2.8 % / R_merge(I) obs: 0.5 / % possible all: 51.1

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MAD
Starting model: NONE

Resolution: 2→60.97 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.94 / SU B: 7.078 / SU ML: 0.101 / Cross valid method: THROUGHOUT / ESU R: 0.189 / ESU R Free: 0.157 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS WAS USED, TLS PARAMS DEPOSITED AS STAND ALONE FILE NCS WAS RESTRAINED. SOME SUBUNITS HAVE DISORDERED TERMINII

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.208	11709	5 %	RANDOM
R_work	0.176	-	-	-
obs	0.177	221274	89.4 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 8.53 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.41 Å²	0 Å²	0 Å²
2-	-	-0.32 Å²	0 Å²
3-	-	-	-0.09 Å²

Refinement step

Cycle: LAST / Resolution: 2→60.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25036	0	120	3040	28196

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	25660
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.211	1.975	34984
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.851	5	3422
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.816	24.128	940
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.388	15	3846
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	24.473	15	132
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	4106
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	19432
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.2	0.2	12880
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.3	0.2	17628
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.15	0.2	2900
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.449	0.2	147
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.244	0.2	46
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.568	1.5	17484
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.868	2	26984
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.624	3	9215
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.731	4.5	8000
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	569	tight positional	0.06	0.05
1	2	B	569	tight positional	0.05	0.05
1	3	C	569	tight positional	0.04	0.05
1	4	D	569	tight positional	0.04	0.05
1	5	E	569	tight positional	0.04	0.05
1	6	F	569	tight positional	0.05	0.05
1	7	G	569	tight positional	0.03	0.05
1	8	H	569	tight positional	0.03	0.05
1	9	I	569	tight positional	0.04	0.05
1	10	J	569	tight positional	0.06	0.05
1	11	K	569	tight positional	0.03	0.05
1	12	L	569	tight positional	0.03	0.05
3	1	A	495	tight positional	0.04	0.05
3	2	B	495	tight positional	0.04	0.05
3	3	C	495	tight positional	0.04	0.05
3	4	D	495	tight positional	0.03	0.05
3	5	E	495	tight positional	0.03	0.05
3	6	F	495	tight positional	0.03	0.05
3	7	G	495	tight positional	0.03	0.05
3	8	H	495	tight positional	0.02	0.05
3	9	I	495	tight positional	0.05	0.05
3	10	J	495	tight positional	0.04	0.05
3	11	K	495	tight positional	0.05	0.05
3	12	L	495	tight positional	0.03	0.05
5	1	A	76	tight positional	0.04	0.05
5	2	B	76	tight positional	0.04	0.05
5	3	C	76	tight positional	0.03	0.05
5	4	D	76	tight positional	0.03	0.05
5	5	E	76	tight positional	0.03	0.05
5	6	F	76	tight positional	0.05	0.05
5	7	G	76	tight positional	0.02	0.05
5	8	H	76	tight positional	0.02	0.05
5	9	I	76	tight positional	0.04	0.05
5	10	J	76	tight positional	0.04	0.05
5	11	K	76	tight positional	0.03	0.05
5	12	L	76	tight positional	0.04	0.05
6	1	A	65	tight positional	0.05	0.05
6	2	B	65	tight positional	0.04	0.05
6	3	C	65	tight positional	0.03	0.05
6	4	D	65	tight positional	0.03	0.05
6	5	E	65	tight positional	0.03	0.05
6	6	F	65	tight positional	0.07	0.05
6	7	G	65	tight positional	0.03	0.05
6	8	H	65	tight positional	0.02	0.05
6	9	I	65	tight positional	0.03	0.05
6	10	J	65	tight positional	0.04	0.05
6	11	K	65	tight positional	0.03	0.05
6	12	L	65	tight positional	0.03	0.05
8	1	A	149	tight positional	0.06	0.05
8	2	B	149	tight positional	0.03	0.05
8	3	C	149	tight positional	0.03	0.05
8	4	D	149	tight positional	0.03	0.05
8	5	E	149	tight positional	0.03	0.05
8	6	F	149	tight positional	0.06	0.05
8	7	G	149	tight positional	0.03	0.05
8	8	H	149	tight positional	0.02	0.05
8	9	I	149	tight positional	0.03	0.05
8	10	J	149	tight positional	0.05	0.05
8	11	K	149	tight positional	0.03	0.05
8	12	L	149	tight positional	0.02	0.05
10	1	A	289	tight positional	0.05	0.05
10	2	B	289	tight positional	0.04	0.05
10	3	C	289	tight positional	0.05	0.05
10	4	D	289	tight positional	0.03	0.05
10	5	E	289	tight positional	0.03	0.05
10	6	F	289	tight positional	0.04	0.05
10	7	G	289	tight positional	0.03	0.05
10	8	H	289	tight positional	0.02	0.05
10	9	I	289	tight positional	0.04	0.05
10	10	J	289	tight positional	0.05	0.05
10	11	K	289	tight positional	0.04	0.05
10	12	L	289	tight positional	0.03	0.05
2	1	A	115	medium positional	0.68	0.5
2	2	B	115	medium positional	0.89	0.5
2	3	C	115	medium positional	0.34	0.5
2	4	D	115	medium positional	0.35	0.5
2	5	E	115	medium positional	0.89	0.5
2	6	F	115	medium positional	0.43	0.5
2	7	G	115	medium positional	0.36	0.5
2	8	H	115	medium positional	0.39	0.5
2	9	I	115	medium positional	0.84	0.5
2	10	J	115	medium positional	0.46	0.5
2	11	K	115	medium positional	0.34	0.5
2	12	L	115	medium positional	0.78	0.5
4	1	A	81	medium positional	0.2	0.5
4	2	B	81	medium positional	0.26	0.5
4	3	C	81	medium positional	0.23	0.5
4	4	D	81	medium positional	0.41	0.5
4	5	E	81	medium positional	0.24	0.5
4	6	F	81	medium positional	0.24	0.5
4	7	G	81	medium positional	0.2	0.5
4	8	H	81	medium positional	0.25	0.5
4	9	I	81	medium positional	0.25	0.5
4	10	J	81	medium positional	0.28	0.5
4	11	K	81	medium positional	0.29	0.5
4	12	L	81	medium positional	0.66	0.5
5	1	A	52	medium positional	0.36	0.5
5	2	B	52	medium positional	0.46	0.5
5	3	C	52	medium positional	0.55	0.5
5	4	D	52	medium positional	0.46	0.5
5	5	E	52	medium positional	0.51	0.5
5	6	F	52	medium positional	1.31	0.5
5	7	G	52	medium positional	0.46	0.5
5	8	H	52	medium positional	0.4	0.5
5	9	I	52	medium positional	0.49	0.5
5	10	J	52	medium positional	0.36	0.5
5	11	K	52	medium positional	1.14	0.5
5	12	L	52	medium positional	1.45	0.5
7	1	A	89	medium positional	0.43	0.5
7	2	B	89	medium positional	0.6	0.5
7	3	C	89	medium positional	0.36	0.5
7	4	D	89	medium positional	0.35	0.5
7	5	E	89	medium positional	0.34	0.5
7	6	F	89	medium positional	0.82	0.5
7	7	G	89	medium positional	0.56	0.5
7	8	H	89	medium positional	0.28	0.5
7	9	I	89	medium positional	0.37	0.5
7	10	J	89	medium positional	0.89	0.5
7	11	K	89	medium positional	0.31	0.5
7	12	L	89	medium positional	0.43	0.5
9	1	A	74	medium positional	0.38	0.5
9	2	B	74	medium positional	0.26	0.5
9	3	C	74	medium positional	0.28	0.5
9	4	D	74	medium positional	0.61	0.5
9	5	E	74	medium positional	0.28	0.5
9	6	F	74	medium positional	0.87	0.5
9	7	G	74	medium positional	0.38	0.5
9	8	H	74	medium positional	0.31	0.5
9	9	I	74	medium positional	0.31	0.5
9	10	J	74	medium positional	0.65	0.5
9	11	K	74	medium positional	0.28	0.5
9	12	L	74	medium positional	0.34	0.5
1	1	A	569	tight thermal	0.17	0.5
1	2	B	569	tight thermal	0.15	0.5
1	3	C	569	tight thermal	0.12	0.5
1	4	D	569	tight thermal	0.12	0.5
1	5	E	569	tight thermal	0.13	0.5
1	6	F	569	tight thermal	0.12	0.5
1	7	G	569	tight thermal	0.08	0.5
1	8	H	569	tight thermal	0.09	0.5
1	9	I	569	tight thermal	0.12	0.5
1	10	J	569	tight thermal	0.11	0.5
1	11	K	569	tight thermal	0.08	0.5
1	12	L	569	tight thermal	0.09	0.5
3	1	A	495	tight thermal	0.15	0.5
3	2	B	495	tight thermal	0.14	0.5
3	3	C	495	tight thermal	0.12	0.5
3	4	D	495	tight thermal	0.13	0.5
3	5	E	495	tight thermal	0.12	0.5
3	6	F	495	tight thermal	0.12	0.5
3	7	G	495	tight thermal	0.09	0.5
3	8	H	495	tight thermal	0.08	0.5
3	9	I	495	tight thermal	0.12	0.5
3	10	J	495	tight thermal	0.12	0.5
3	11	K	495	tight thermal	0.11	0.5
3	12	L	495	tight thermal	0.08	0.5
5	1	A	76	tight thermal	0.19	0.5
5	2	B	76	tight thermal	0.11	0.5
5	3	C	76	tight thermal	0.12	0.5
5	4	D	76	tight thermal	0.08	0.5
5	5	E	76	tight thermal	0.09	0.5
5	6	F	76	tight thermal	0.1	0.5
5	7	G	76	tight thermal	0.08	0.5
5	8	H	76	tight thermal	0.06	0.5
5	9	I	76	tight thermal	0.09	0.5
5	10	J	76	tight thermal	0.07	0.5
5	11	K	76	tight thermal	0.07	0.5
5	12	L	76	tight thermal	0.07	0.5
6	1	A	65	tight thermal	0.13	0.5
6	2	B	65	tight thermal	0.12	0.5
6	3	C	65	tight thermal	0.11	0.5
6	4	D	65	tight thermal	0.1	0.5
6	5	E	65	tight thermal	0.11	0.5
6	6	F	65	tight thermal	0.13	0.5
6	7	G	65	tight thermal	0.07	0.5
6	8	H	65	tight thermal	0.06	0.5
6	9	I	65	tight thermal	0.1	0.5
6	10	J	65	tight thermal	0.09	0.5
6	11	K	65	tight thermal	0.08	0.5
6	12	L	65	tight thermal	0.09	0.5
8	1	A	149	tight thermal	0.15	0.5
8	2	B	149	tight thermal	0.1	0.5
8	3	C	149	tight thermal	0.09	0.5
8	4	D	149	tight thermal	0.12	0.5
8	5	E	149	tight thermal	0.08	0.5
8	6	F	149	tight thermal	0.1	0.5
8	7	G	149	tight thermal	0.09	0.5
8	8	H	149	tight thermal	0.06	0.5
8	9	I	149	tight thermal	0.07	0.5
8	10	J	149	tight thermal	0.07	0.5
8	11	K	149	tight thermal	0.07	0.5
8	12	L	149	tight thermal	0.06	0.5
10	1	A	289	tight thermal	0.17	0.5
10	2	B	289	tight thermal	0.11	0.5
10	3	C	289	tight thermal	0.1	0.5
10	4	D	289	tight thermal	0.1	0.5
10	5	E	289	tight thermal	0.09	0.5
10	6	F	289	tight thermal	0.1	0.5
10	7	G	289	tight thermal	0.08	0.5
10	8	H	289	tight thermal	0.08	0.5
10	9	I	289	tight thermal	0.1	0.5
10	10	J	289	tight thermal	0.1	0.5
10	11	K	289	tight thermal	0.08	0.5
10	12	L	289	tight thermal	0.08	0.5
2	1	A	115	medium thermal	1.34	2
2	2	B	115	medium thermal	1.42	2
2	3	C	115	medium thermal	0.72	2
2	4	D	115	medium thermal	0.71	2
2	5	E	115	medium thermal	1.03	2
2	6	F	115	medium thermal	0.67	2
2	7	G	115	medium thermal	0.44	2
2	8	H	115	medium thermal	0.49	2
2	9	I	115	medium thermal	0.72	2
2	10	J	115	medium thermal	1.16	2
2	11	K	115	medium thermal	0.64	2
2	12	L	115	medium thermal	0.66	2
4	1	A	81	medium thermal	1.17	2
4	2	B	81	medium thermal	0.63	2
4	3	C	81	medium thermal	0.65	2
4	4	D	81	medium thermal	0.71	2
4	5	E	81	medium thermal	0.44	2
4	6	F	81	medium thermal	0.67	2
4	7	G	81	medium thermal	0.68	2
4	8	H	81	medium thermal	0.76	2
4	9	I	81	medium thermal	0.55	2
4	10	J	81	medium thermal	0.62	2
4	11	K	81	medium thermal	0.77	2
4	12	L	81	medium thermal	0.79	2
5	1	A	52	medium thermal	1.05	2
5	2	B	52	medium thermal	0.57	2
5	3	C	52	medium thermal	0.66	2
5	4	D	52	medium thermal	0.7	2
5	5	E	52	medium thermal	0.68	2
5	6	F	52	medium thermal	0.88	2
5	7	G	52	medium thermal	0.48	2
5	8	H	52	medium thermal	0.77	2
5	9	I	52	medium thermal	0.62	2
5	10	J	52	medium thermal	0.5	2
5	11	K	52	medium thermal	0.65	2
5	12	L	52	medium thermal	0.82	2
7	1	A	89	medium thermal	2.17	2
7	2	B	89	medium thermal	1.26	2
7	3	C	89	medium thermal	1.18	2
7	4	D	89	medium thermal	0.73	2
7	5	E	89	medium thermal	0.97	2
7	6	F	89	medium thermal	1.85	2
7	7	G	89	medium thermal	0.55	2
7	8	H	89	medium thermal	0.61	2
7	9	I	89	medium thermal	0.77	2
7	10	J	89	medium thermal	1.5	2
7	11	K	89	medium thermal	0.51	2
7	12	L	89	medium thermal	0.41	2
9	1	A	74	medium thermal	0.8	2
9	2	B	74	medium thermal	0.64	2
9	3	C	74	medium thermal	0.61	2
9	4	D	74	medium thermal	0.7	2
9	5	E	74	medium thermal	0.5	2
9	6	F	74	medium thermal	0.83	2
9	7	G	74	medium thermal	0.73	2
9	8	H	74	medium thermal	0.5	2
9	9	I	74	medium thermal	0.43	2
9	10	J	74	medium thermal	0.47	2
9	11	K	74	medium thermal	0.58	2
9	12	L	74	medium thermal	0.42	2

LS refinement shell

Resolution: 2→2.05 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.269	631
R_work	0.227	12362

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