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 |