2YDK

Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-13
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	41.613, 70.791, 104.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.010 - 1.900
R-factor	0.18303
Rwork	0.181
R-free	0.22612
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.365
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.900	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.076	0.380
Number of reflections	23512
<I/σ(I)>	5.9	2
Completeness [%]	94.9	83.8
Redundancy	2.39	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1