5VDA

Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2016-12-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	50.360, 44.640, 64.620
Unit cell angles	90.00, 102.18, 90.00

Refinement procedure

Resolution	63.164 - 2.100
Rwork	0.191
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.598
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]	63.164	63.164	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.043	0.019	0.264
Rmeas	0.051	0.023	0.311
Total number of observations	60253
Number of reflections	16522	190	1214
<I/σ(I)>	20.66	58.16	5.08
Completeness [%]	99.4	90.5	100
Redundancy	3.647	3.168	3.604
CC(1/2)	0.999	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	291	5.0 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 RAC-IV-101