2L0F

Solution NMR structure of human polymerase iota UBM2 (P692A mutant) in complex with ubiquitin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
4	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
5	3D HNCO	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
6	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
7	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
8	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
9	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
10	3D HN(CA)CO	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
11	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
12	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
13	2D 1H-15N HSQC	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
14	2D 1H-13C HSQC	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
15	3D CBCA(CO)NH	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
16	3D HNCACB	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
17	3D HNCO	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
18	3D HCCH-TOCSY	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
19	3D H(CCO)NH	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
20	3D C(CO)NH	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
21	3D 1H-15N NOESY	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
22	3D 1H-13C NOESY	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
23	3D 1H-15N TOCSY	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	90% H2O/10% D2O	0.18	7.0	ambient	298
24	3D 15N, 13C FILTERED 13C EDITED	1 mM [U-100% 13C; U-100% 15N] UBM2, 3 mM ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	100% D2O	0.18	7.0	ambient	298
25	3D 15N, 13C FILTERED 13C EDITED	5 mM UBM2, 1.5 mM [U-100% 13C; U-100% 15N] ubiquitin, 20 mM sodium phosphate, 30 mM sodium chloride	100% D2O	0.18	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	Amber	8	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
3	data analysis	SANE		Duggan, Legge, Dyson & Wright
4	data analysis	NMRView	5	Johnson, One Moon Scientific
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

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2L0F

Solution NMR structure of human polymerase iota UBM2 (P692A mutant) in complex with ubiquitin