1QK9

The solution structure of the domain from MeCP2 that binds to methylated DNA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	90% H2O / 10% D2O			6.0		291
2	COSY	90% H2O / 10% D2O			6.0		291
3	TOCSY	90% H2O / 10% D2O			6.0		291
4	HNCA	90% H2O / 10% D2O			6.0		291
5	HNCOCA	90% H2O / 10% D2O			6.0		291
6	CBCACONH	90% H2O / 10% D2O			6.0		291
7	HNCO	90% H2O / 10% D2O			6.0		291
8	HNCACB	90% H2O / 10% D2O			6.0		291
9	HCCH-TOCSY	90% H2O / 10% D2O			6.0		291
10	HCCONH-TOCSY	90% H2O / 10% D2O			6.0		291
11	CCONH-TOCSY	90% H2O / 10% D2O			6.0		291
12	15N-EDITTED HSQC	90% H2O / 10% D2O			6.0		291
13	13C-EDITTED HSQC	90% H2O / 10% D2O			6.0		291
14	HBHACONH	90% H2O / 10% D2O			6.0		291
15	15N-EDITTED HSQC-NOESY	90% H2O / 10% D2O			6.0		291
16	13C-EDITTED HSQC-NOESY	90% H2O / 10% D2O			6.0		291

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

NMR Refinement
Method	Details	Software
simulated annealing	AMBIGUOUS DISTANCE RESTRAINTS WERE USED SEE M.NILGES CITATION	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGIES
Conformers Calculated Total Number	30
Conformers Submitted Total Number	28
Representative Model	5 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR		BRUNGER
2	structure solution	VNMR
3	structure solution	AZARA
4	structure solution	ANSIG
5	structure solution	XPLOR

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.