5VC5

Crystal structure of human WEE1 kinase domain in complex with PD-166285

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	50.530, 44.400, 61.980
Unit cell angles	90.00, 99.97, 90.00

Refinement procedure

Resolution	35.907 - 1.930
Rwork	0.176
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.012
RMSD bond angle	1.368
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.907	35.907	1.980
High resolution limit [Å]	1.930	8.630	1.930
Rmerge	0.028	0.011	0.310
Rmeas	0.034	0.014	0.380
Number of reflections	20256	231	1475
<I/σ(I)>	25.07	79.76	3.65
Completeness [%]	98.4	90.6	99.2
Redundancy	2.736	2.619	2.72
CC(1/2)	1.000	1.000	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	291	9.0 MG/ML WEE1, 25 mM Na/K phosphate, 1 mM DTT, 0.05 M ammonium sulfate, 0.05 M Bis-tris (pH 5.5), 7.5 % PEG 3350, 1 mM PD-166285