4PD5

Crystal structure of vcCNT-7C8C bound to gemcitabine

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	119.046, 119.046, 82.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.684 - 2.906
R-factor	0.2283
Rwork	0.227
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.004
RMSD bond angle	0.664
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.970
High resolution limit [Å]	2.900	7.150	2.900
Rmerge	0.061	0.043	0.554
Total number of observations	83148
Number of reflections	14694
<I/σ(I)>	11.5
Completeness [%]	99.6	99.3	99
Redundancy	5.7	6.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8.5	290	37-42% PEG400, 100 mM CaCl2