Experiment: 2K6N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.3-2.5 mM [U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
2	2D 1H-13C HSQC	1.3-2.5 mM [U-13C] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
3	2D 1H-1H TOCSY	1.3-2.5 mM Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
4	2D 1H-1H COSY	1.3-2.5 mM Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
5	3D HNCO	1.3-2.5 mM [U-13C; U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
6	3D HNCA	1.3-2.5 mM [U-13C; U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
7	3D HN(CO)CA	1.3-2.5 mM [U-13C; U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
8	3D HN(CA)CO	1.3-2.5 mM [U-13C; U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
9	3D HCCH-TOCSY	1.3-2.5 mM [U-13C] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
10	3D HCCH-COSY	1.3-2.5 mM [U-13C] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
11	3D HNHA	1.3-2.5 mM [U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
12	3D HNHB	1.3-2.5 mM [U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
13	2D 1H-1H NOESY	1.3-2.5 mM Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
14	3D 1H-15N NOESY	1.3-2.5 mM [U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
15	3D 1H-13C NOESY	1.3-2.5 mM [U-13C] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
16	2D 1H-13C HSQC	1.3-2.5 mM [U-10% 13C] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293
17	3D HMQC-J	1.3-2.5 mM [U-15N] Supervillin Headpiece, 4 mM DTT, 500 uM TMSP, 100 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O		7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		CNS

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

Additional NMR Experimental Information
Details	DISTANCE RESTRAINTS WERE DETERMINED FROM A NOESY BUILDUP SERIES. MIXING TIMES OF 50, 75, 100, 125, 150 - 13C AND 15N NOE ASSIGNMENTS WERE BINED AS WEAK

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	BRUNGER
2	geometry optimization	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	structural alignment	MOLMOL	2K.2	Koradi, Billeter and Wuthrich
5	structural visualization	MOLMOL	2K.2	Koradi, Billeter and Wuthrich
6	collection	XwinNMR	3.1	Bruker Biospin
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
8	data analysis	PREDITOR		(PREDITOR) M. V. Berjanskii, S. Neal, D. S. Wishart
9	peak picking	NMRView	7.0.16	Johnson, One Moon Scientific

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.