2YDJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-25
Detector	RIGAKU CCD
Spacegroup name	P 1 21 1
Unit cell lengths	42.004, 64.854, 119.999
Unit cell angles	90.00, 98.77, 90.00

Refinement procedure

Resolution	43.760 - 1.850
R-factor	0.23094
Rwork	0.229
R-free	0.27423
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.243
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.760	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.090	0.380
Number of reflections	46087
<I/σ(I)>	5.8	2.2
Completeness [%]	84.4	78.7
Redundancy	2.44	2.35

Crystallization Conditions

crystal ID	method	pH	temperature	details
1