5U7R

Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	ADSC QUANTUM 4r
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	90.201, 146.137, 110.901
Unit cell angles	90.00, 96.03, 90.00

Refinement procedure

Resolution	49.400 - 3.330
R-factor	0.2021
Rwork	0.200
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.011
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.390
High resolution limit [Å]	3.330	9.020	3.330
Rmerge	0.099	0.028	0.879
Total number of observations	173425
Number of reflections	41740
<I/σ(I)>	7
Completeness [%]	100.0	100	99.6
Redundancy	4.2	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.8M Citrate, 0.1M Citrate pH 5.1 in hanging drops at 293K