4PD8

Structure of vcCNT-7C8C bound to pyrrolo-cytidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 63
Unit cell lengths	119.636, 119.636, 83.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.160 - 2.750
R-factor	0.2041
Rwork	0.202
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.003
RMSD bond angle	0.646
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.083	0.046	0.656
Total number of observations	103351
Number of reflections	17711
<I/σ(I)>	9.7
Completeness [%]	99.9	99.1	100
Redundancy	5.8	6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8.5	290	37-42% PEG 400, 100 mM CaCl2