5VD2

crystal structure of human WEE1 kinase domain in complex with PF-03814735

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	50.520, 45.710, 59.440
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	34.109 - 2.050
R-factor	0.206
Rwork	0.203
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.003
RMSD bond angle	0.562
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.109	34.109	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.035	0.025	0.262
Rmeas	0.042	0.032	0.316
Number of reflections	16639	189	1221
<I/σ(I)>	20.19	45.27	4.65
Completeness [%]	98.8	89.6	99.7
Redundancy	3.142	2.825	3.131
CC(1/2)	0.999	0.995	0.950

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 PF-03814735