35WF

Crystal structure of CHK1 in complex with prexasertib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	45.400, 64.820, 53.990
Unit cell angles	90.00, 102.77, 90.00

Refinement procedure

Resolution	44.320 - 1.680
R-factor	0.1676
Rwork	0.166
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.737
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.320	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.050	0.923
Rmeas	0.054	0.994
Rpim	0.020	0.365
Number of reflections	34133	1696
<I/σ(I)>	19.5	2.3
Completeness [%]	97.9
Redundancy	7
CC(1/2)	1.000	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.05 M Sodium acetate, 60 % v/v Ethanol, 1.5 % w/v PEG 6000