Experiment: 4D4W

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNHA	95% H2O/5% D2O		0.25	7.5	1.0 atm	293.0
2	HNHB	95% H2O/5% D2O		0.25	7.5	1.0 atm	293.0
3	HETNOE_1	95% H2O/5% D2O
4	HETNOE_1_ REF	95% H2O/5% D2O
5	NHSQC	95% H2O/5% D2O
6	T1	95% H2O/5% D2O
7	T2	95% H2O/5% D2O
8	TOCSY 60	95% H2O/5% D2O
9	DNOESY	95% H2O/5% D2O
10	NOE 100	95% H2O/5% D2O
11	2D_NOE_800	95% H2O/5% D2O
12	ME_ NOE_800	95% H2O/5% D2O
13	NTOCSY	95% H2O/5% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	NOE ENERGY
Conformers Calculated Total Number	200
Conformers Submitted Total Number	25
Representative Model	2 (n/a)

Additional NMR Experimental Information
Details	STRUCTURE WAS DETERMINED USING DOUBLE RESONANCE NMR SPECTROSCOPY ON 15N-LABELED MBD1 CXXC1

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE, JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,SIMONSON, WARREN
2	structure solution	TopSpin	1.3
3	structure solution	CNS	1.2
4	structure solution	CcpNmr Analysis	2.4
5	structure solution	CcpNmr Analysis	2.1
6	structure solution	CcpNmr Analysis	2.2
7	structure solution	CcpNmr Analysis	1.0
8	structure solution	ARIA	2.3

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.