2VTP

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 RU200HR
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU CCD
Spacegroup name	P 21 21 21
Unit cell lengths	53.569, 71.774, 72.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.120 - 2.150
R-factor	0.1892
Rwork	0.186
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE STRUCTURE
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.180	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.060	0.240
Number of reflections	15404
<I/σ(I)>	8.6	2.6
Completeness [%]	98.4	90.5
Redundancy	3.33	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.7		0.1M HEPES/NAOH PH7.0, 0.0475M AMMONIUM ACETATE, 12% W/V PEG3350, pH 6.7