Experiment: 2N67

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
2	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
3	3D HN(CA)CO	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
4	2D 1H-15N HSQC	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
5	2D 1H-13C HSQC	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
6	2D 1H-1H TOCSY	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
7	2D DQF-COSY	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	100% D2O		6.0	1 atm	273
8	2D 1H-1H NOESY	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	100% D2O		6.0	1 atm	273
9	3D CCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
10	3D HNHA	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
11	3D HNHB	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
12	3D 1H-15N TOCSY	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
13	3D 1H-13C NOESY aliphatic	0.4 mM [U-99% 13C; U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273
14	3D 1H-15N NOESY	0.4 mM [U-99% 15N] p87m-HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 1 mM AEBSF, 0.05% w/v sodium azide	90% H2O/10% D2O		6.0	1 atm	273

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics		ANALYSIS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	250
Conformers Submitted Total Number	25
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	ANALYSIS	2.1	CCPN
2	data analysis	ANALYSIS	2.1	CCPN
3	processing	FELIX-NMR		Accelrys Software Inc.
4	structure solution	FELIX-NMR		Accelrys Software Inc.
5	processing	FELIX-NMR		Schwieters, Kuszewski, Tjandra and Clore
6	structure solution	FELIX-NMR		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
8	geometry optimization	TALOS	TALOS-N	Cornilescu, Delaglio 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.