2M3X

Solution structure of Ph1500: a homohexameric protein centered on a 12-bladed beta-propeller

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
2	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
3	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
4	3D HNHA	1.0 mM [U-100% 15N] Ph1500N, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
5	3D HNHB	1.0 mM [U-100% 15N] Ph1500N, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
6	3D 1H-15N NOESY	1.0 mM [U-100% 15N] Ph1500N, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
7	3D NNH-NOESY	1.0 mM [U-100% 15N] Ph1500N, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
8	3D CNH-NOESY	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
9	3D 1H-13C NOESY	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
10	3D CCH-NOESY	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
11	2D 15N-filtered 1H-1H NOESY	1.0 mM [U-100% 15N] Ph1500N, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300
12	3D trHNCO	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	318
13	3D trHN(CA)CO	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	318
14	3D trHNCA	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	318
15	3D trHNCACB	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	318
16	3D trHNCO	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
17	3D trHNCA	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
18	3D trHN(CA)CO	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
19	3D HN(CA)HA	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
20	3D HCCH-TOCSY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
21	3D HCCH-COSY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
22	3D HCCH-COSY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
23	2D 15N-filtered 1H-1H NOESY	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
24	3D 1H-15N NOESY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
25	3D NNH-NOESY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
26	3D CNH-NOESY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
27	3D 1H-13C NOESY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
28	3D CCH-NOESY	1.2 mM [U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
29	2D 1H-15N TROSY	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
30	2D 1H-15N CRINEPT	0.6 mM [U-85% 2H; U-100% 13C; U-100% 15N] Ph1500C, 20 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	250	7.2	ambient	353
31	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] Ph1500N, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50	7.0	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DMX	750
3	Bruker	DMX	900

NMR Refinement
Method	Details	Software
simulated annealing	Refinement is asymmetric. Each monomer has independent restraints and no symmetry operation is applied	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.6	Bruker Biospin
2	processing	XwinNMR	3.6	Bruker Biospin
3	data analysis	Sparky	3.110	Goddard
4	structure solution	X-PLOR NIH	2.2.1	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH	2.2.1	Schwieters, Kuszewski, Tjandra and Clore

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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2M3X

Solution structure of Ph1500: a homohexameric protein centered on a 12-bladed beta-propeller