7AKM

Crystal structure of CHK1 kinase domain in complex with ATPyS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96864
Spacegroup name	P 21 21 21
Unit cell lengths	65.620, 89.270, 112.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.630 - 1.930
R-factor	0.199
Rwork	0.197
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ia8
RMSD bond length	0.004
RMSD bond angle	0.721
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.630	1.999
High resolution limit [Å]	1.930	1.930
Rmerge	0.155	1.313
Rmeas	0.179
Rpim	0.088	0.781
Number of reflections	49422	4447
<I/σ(I)>	5.57	0.79
Completeness [%]	98.3
Redundancy	4
CC(1/2)	0.992	0.336

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287.15	200 mM Sodium citrate tribasic dihydrate, 100 mM Bis-Tris propane pH 8.5 and 20% w/v PEG 3350