Experiment: 2LLX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
2	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
3	2D DQF-COSY	1 mM NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	100% D2O	0.035	6.8	ambient	298
4	2D 1H-1H NOESY	1 mM NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	100% D2O	0.035	6.8	ambient	298
5	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
6	3D HNCO	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
7	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
8	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
9	3D HNHA	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
10	3D HNHB	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
11	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
12	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	100% D2O	0.035	6.8	ambient	298
13	3D 1H-15N NOESY	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
14	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	100% D2O	0.035	6.8	ambient	298
15	2D IPAP	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide, 5.00 % C12E5, 1.068 % hexanol	90% H2O/10% D2O	0.035	6.8	ambient	298
16	2D J-modulated 1H-15N HSQC	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
17	15N{1H} NOE	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
18	15N T1	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298
19	15N T2	1 mM [U-99% 15N] NeRF1, 25 mM sodium chloride, 10 mM sodium phosphate, 2 mM beta-mercaptoethanol, 0.01 % sodium azide	90% H2O/10% D2O	0.035	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600
3	Bruker	AVANCE	600
4	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

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 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	collection	VNMR		Varian
3	processing	NMRPipe	5.99	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	Sparky	3.114	Goddard
5	data analysis	TALOS		Cornilescu, Delaglio and Bax
6	data analysis	Anglesearch	2.10	Polshakov, Feeney
7	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	data analysis	NMRest	0.99	Polshakov
9	data analysis	RelaxFit	0.99	Polshakov
10	data analysis	ProcheckNMR		Laskowski and MacArthur
11	data analysis	Insight II	2000	Accelrys Software Inc.
12	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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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2LLX

Solution structure of the N-terminal domain of human polypeptide chain release factor eRF1