2WPA

Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 62 2 2
Unit cell lengths	186.533, 186.533, 215.133
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.870 - 2.510
R-factor	0.223
Rwork	0.221
R-free	0.26100
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.100	0.530
Number of reflections	75187
<I/σ(I)>	11	2.1
Completeness [%]	99.3	98.9
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				20% AMMONIUM SULPHATE,1M KCL, 40MM HEPES PH 7