4PD6

Crystal structure of vcCNT-7C8C bound to uridine

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	2011-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 63
Unit cell lengths	119.650, 119.650, 83.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.430 - 2.080
R-factor	0.204
Rwork	0.202
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.005
RMSD bond angle	0.782
Data scaling software	SCALEPACK
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.080	5.640	2.080
Rmerge	0.052	0.025	0.554
Total number of observations	238922
Number of reflections	40394
<I/σ(I)>	15.3
Completeness [%]	99.3	98.7	91.8
Redundancy	5.9	6.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	9.5	290	37-42% PEG 400, 100 mM CaCl2