2NP8

Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-05
Detector	NOIR-1
Wavelength(s)	1.24
Spacegroup name	P 61 2 2
Unit cell lengths	81.544, 81.544, 172.038
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.530 - 2.250
R-factor	0.2457
Rwork	0.244
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mq4
RMSD bond length	0.008
RMSD bond angle	1.149
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.076	0.482
Number of reflections	16671
<I/σ(I)>	8.6	1.8
Completeness [%]	99.4	99.9
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	7% (w/v) PEG 400, 2.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, VAPOR DIFFUSION, temperature 293K