Experiment: 1N4B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	The synthesis by solid phase methods of DNA duplexes that contain an N4-C-ethyl-N4C interstrand cross-link has been described [Biochemistry,41(2002)760-771]. 2 mM single strand concentration in 0.3 mL containing 10 mM sodium phosphate (pH 7.4) and 100 mM NaCl.	both 1H2O (95%) and 2H2O (5%), and 99.9 % 2H2O.	100 mM NaCl	7.4	normal	293
2	2D TOCSY	The synthesis by solid phase methods of DNA duplexes that contain an N4-C-ethyl-N4C interstrand cross-link has been described [Biochemistry,41(2002)760-771]. 2 mM single strand concentration in 0.3 mL containing 10 mM sodium phosphate (pH 7.4) and 100 mM NaCl.	both 1H2O (95%) and 2H2O (5%), and 99.9 % 2H2O.	100 mM NaCl	7.4	normal	293
3	DQF-COSY	The synthesis by solid phase methods of DNA duplexes that contain an N4-C-ethyl-N4C interstrand cross-link has been described [Biochemistry,41(2002)760-771]. 2 mM single strand concentration in 0.3 mL containing 10 mM sodium phosphate (pH 7.4) and 100 mM NaCl.	both 1H2O (95%) and 2H2O (5%), and 99.9 % 2H2O.	100 mM NaCl	7.4	normal	293
4	2D NOESY	100 mM NaCl	7.4	normal	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
distance geometry simulated annealing molecular dynamics	A total of 449 restraints were used 243 non-exchangeable 53 exchangeable 44 hydrogen bond 109 dihedral angle	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	the structure submitted is the lowest energy structure of a an ensemble of selected ten structures
Conformers Calculated Total Number	100
Conformers Submitted Total Number	1
Representative Model	1 (closest to the average,lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.8	Brunger, A.T.

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 R01GM157729.