7BKN

Crystal structure of CHK1 complex with adenine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-16
Detector	MAR CCD 130 mm
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	44.640, 65.057, 53.950
Unit cell angles	90.00, 102.81, 90.00

Refinement procedure

Resolution	52.660 - 2.740
R-factor	0.2119
Rwork	0.208
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ia8
RMSD bond length	0.008
RMSD bond angle	1.541
Data reduction software	DENZO
Data scaling software	SCALA (3.3.16)
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.660	52.607	2.840
High resolution limit [Å]	2.740	10.610	2.740
Rmerge		0.026	0.537
Rmeas	0.108	0.032	0.649
Rpim	0.061	0.018	0.360
Total number of observations		385	2262
Number of reflections	7615	136	766
<I/σ(I)>	9.5	23.9	1.9
Completeness [%]	94.9	90.1	96.9
Redundancy	2.9	2.8	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	10-30% PEG8K 0.1M HEPES pH 7.5 15% isopropanol