5VD8
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue
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 | 2016-12-08 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.290, 44.560, 64.980 |
Unit cell angles | 90.00, 101.94, 90.00 |
Refinement procedure
Resolution | 43.511 - 1.850 |
Rwork | 0.203 |
R-free | 0.24690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5v5y |
RMSD bond length | 0.007 |
RMSD bond angle | 0.906 |
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] | 43.511 | 43.511 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.075 | 0.080 | 0.286 |
Rmeas | 0.088 | 0.097 | 0.336 |
Number of reflections | 24209 | 289 | 1759 |
<I/σ(I)> | 11.96 | 17.02 | 4.58 |
Completeness [%] | 99.6 | 97 | 99.3 |
Redundancy | 3.669 | 3.183 | 3.599 |
CC(1/2) | 0.991 | 0.984 | 0.935 |
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-099 |