7N3U

Crystal structure of human WEE1 kinase domain in complex with ZN-c3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12723
Spacegroup name	P 21 21 21
Unit cell lengths	45.920, 50.510, 119.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.530 - 2.650
R-factor	0.2196
Rwork	0.217
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.005
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.570	46.530	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.085	0.040	0.783
Rmeas	0.089	0.042	0.822
Rpim	0.027	0.013	0.247
Total number of observations		2518	11885
Number of reflections	8565	287	1098
<I/σ(I)>	17.5	43.8	2.7
Completeness [%]	99.8	99.8	99.7
Redundancy	10.2	8.8	10.8
CC(1/2)	0.998	0.998	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291.15	20% PEG 20K