5VD9
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, 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 | 50.370, 44.590, 64.590 |
Unit cell angles | 90.00, 102.14, 90.00 |
Refinement procedure
Resolution | 33.053 - 1.870 |
Rwork | 0.202 |
R-free | 0.25290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5v5y |
RMSD bond length | 0.014 |
RMSD bond angle | 1.462 |
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] | 33.053 | 33.053 | 1.920 |
High resolution limit [Å] | 1.870 | 8.360 | 1.870 |
Rmerge | 0.044 | 0.040 | 0.280 |
Rmeas | 0.052 | 0.049 | 0.329 |
Number of reflections | 23118 | 269 | 1686 |
<I/σ(I)> | 17.77 | 32.24 | 4.79 |
Completeness [%] | 98.7 | 94.1 | 98.8 |
Redundancy | 3.678 | 3.257 | 3.604 |
CC(1/2) | 0.998 | 0.996 | 0.949 |
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-097 |