2VTJ

Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200 HR
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU JUPITER
Spacegroup name	P 21 21 21
Unit cell lengths	53.643, 72.107, 72.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.920 - 2.200
R-factor	0.1896
Rwork	0.186
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN HOUSE STRUCTURE
Data reduction software	CrystalClear
Data scaling software	CCP4
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.330	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.240
Number of reflections	14768
<I/σ(I)>	7.5	2.5
Completeness [%]	99.4	98.4
Redundancy	2.9	2.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.7		0.1M HEPES/NAOH, 0.0475M AMMONIUM ACETATE, 12% W/V PEG3350, pH 6.7