5U7Q

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	2010-09-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9764848
Spacegroup name	P 1 21 1
Unit cell lengths	91.194, 146.463, 112.416
Unit cell angles	90.00, 96.34, 90.00

Refinement procedure

Resolution	30.000 - 3.150
R-factor	0.2063
Rwork	0.205
R-free	0.23480
RMSD bond length	0.011
RMSD bond angle	1.661
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.200
High resolution limit [Å]	3.150	8.540	3.150
Rmerge	0.132	0.042	0.833
Total number of observations	215910
Number of reflections	51367
<I/σ(I)>	6.7
Completeness [%]	100.0	100	99.9
Redundancy	4.2	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.1 M Sodium malonate pH 7.0, 0.1 M HEPES pH 7.0, 0.5% v/v Jeffamine ED-2001 pH 7.0