Experiment: 2LEM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	~1.0 mM [U-100% 13C; U-100% 15N] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
2	3D HNCA	~1.0 mM [U-13C; U-15N; U-2H] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
3	3D HN(CO)CA	~1.0 mM [U-13C; U-15N; U-2H] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
4	3D HNCACB	~1.0 mM [U-13C; U-15N; U-2H] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
5	3D HN(COCA)CB	~1.0 mM [U-13C; U-15N; U-2H] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
6	3D 1H-15N NOESY	~1.0 mM [U-100% 13C; U-100% 15N] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
7	3D HCCH-TOCSY	~1.0 mM [U-100% 13C; U-100% 15N] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
8	3D CCC-TOCSY-NNH	~1.0 mM [U-100% 13C; U-100% 15N] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303
9	4D 13C15N NOESY	~1.0 mM [U-100% 13C; U-100% 15N] protein, 0.03 mM DSS, 0.01 mM sodium azide, 10 mM [U-100% 2H] EDTA, 25 mM sodium phosphate	90% H2O/10% D2O		6.8	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	refinement	ProcheckNMR		Laskowski and MacArthur
4	chemical shift assignment	NMRView		Johnson, One Moon Scientific
5	chemical shift assignment	PIPP		Garrett
6	collection	VNMR		Varian
7	chemical shift calculation	TALOS		Cornilescu, Delaglio and Bax
8	refinement	Insight II		Accelrys Software Inc.
9	chemical shift calculation	CSI		Johnson, One Moon Scientific
10	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.