4PD9

Structure of vcCNT-7C8C bound to adenosine

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	120.001, 120.001, 83.488
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.723 - 3.096
R-factor	0.2258
Rwork	0.224
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.002
RMSD bond angle	0.617
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.096	8.400	3.100
Rmerge	0.104	0.057	0.567
Total number of observations	52273
Number of reflections	12437
<I/σ(I)>	5.8
Completeness [%]	99.0	98.2	96.5
Redundancy	4.2	4.8	3.4

Crystallization Conditions

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