1KKS

Structure of the histone mRNA hairpin required for cell cycle regulation of histone gene expression

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C_HMQC-NOESY	1 mM U-15N/13C 24mer RNA	100% D2O	10 mM sodium phosphate, 0.1 mM EDTA	6.0	ambient	298
2	3D_HCCH-E.COSY	1 mM U-15N/13C 24mer RNA	100% D2O	10 mM sodium phosphate, 0.1 mM EDTA	6.0	ambient	298
3	3D_HCC-TOCSY-CCH-E.COSY	1 mM U-15N/13C 24mer RNA	100% D2O	10 mM sodium phosphate, 0.1 mM EDTA	6.0	ambient	298
4	spin_echo_difference_CT-HSQC	1 mM U-15N/13C 24mer RNA	100% D2O	10 mM sodium phosphate, 0.1 mM EDTA	6.0	ambient	298
5	HNN-COSY	1 mM U-15N 24mer RNA	10% D2O / 90% H2O	10 mM sodium phosphate, 0.1 mM EDTA	6.0	ambient	285

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

NMR Refinement
Method	Details	Software
Molecular Dynamics/Simulated Annealing	The structures are calculated with 451 distance restraints, 23 hydrogen bond restraints and 158 torsion angle restraints. The structures were calculated in ARIA/CNS and refined using AMBER.	XWINNMR

NMR Ensemble Information
Conformer Selection Criteria	back calculated data agree with experimental NOESY spectrum, structures with acceptable covalent geometry, structures with the least restraint violations, structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	8 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using standard heteronuclear triple resonance experiments

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XWINNMR	2.6	Bruker, Germany
2	processing	NMRPipe	1.8	Delaglio et al.
3	data analysis	XEASY	1.2	Bartels et al.
4	structure solution	ARIA/CNS	1.0	Linge, Nilges
5	refinement	AMBER	6.0	Case et al.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.