35WG

Crystal structure of CHK1 in complex with BBI-355

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.870, 65.700, 57.780
Unit cell angles	90.00, 94.50, 90.00

Refinement procedure

Resolution	44.770 - 1.970
R-factor	0.1661
Rwork	0.164
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.931
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.770	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.108	0.887
Rmeas	0.117	0.957
Rpim	0.044	0.357
Number of reflections	23516	1650
<I/σ(I)>	11.3	2.1
Completeness [%]	98.8
Redundancy	6.9
CC(1/2)	0.998	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Prep 2 mM compound in 12% PEG8000, 19% iso-propanol, 0.1 M HEPES pH 7.5, then soaking with the Apo-crystal 1 hr.