3F9N

Crystal structure of chk1 kinase in complex with inhibitor 38

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-08-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	45.060, 65.750, 58.410
Unit cell angles	90.00, 96.24, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.1836
Rwork	0.182
R-free	0.21580
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ia8
RMSD bond length	0.010
RMSD bond angle	1.079
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BUSTER-TNT
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.066
Number of reflections	26390
<I/σ(I)>	18	2.8
Completeness [%]	98.0	100
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	13% PEG 8000, 0.1M Ammonium sulfate, 2% Glycerol, 0.1M Cacodylate buffer pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K