4PDA

Structure of vcCNT-7C8C bound to 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	2012-04-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0004
Spacegroup name	P 63
Unit cell lengths	120.017, 120.017, 82.465
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.522 - 2.608
R-factor	0.2154
Rwork	0.214
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.002
RMSD bond angle	0.609
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.094	0.062	0.665
Total number of observations	130876
Number of reflections	20609
<I/σ(I)>	7.2
Completeness [%]	99.3	99	98.7
Redundancy	6.4	6.6	6

Crystallization Conditions

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