4QYE

CHK1 kinase domain in complex with diarylpyrazine compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	110
Detector technology	CCD
Collection date	2007-04-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	44.850, 65.865, 57.742
Unit cell angles	90.00, 93.97, 90.00

Refinement procedure

Resolution	20.000 - 2.050
R-factor	0.17132
Rwork	0.169
R-free	0.20833
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.351
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.050
Number of reflections	21101
<I/σ(I)>	14.5
Completeness [%]	100.0
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	292	15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K