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 |