7N3U
Crystal structure of human WEE1 kinase domain in complex with ZN-c3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-13 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.12723 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.920, 50.510, 119.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.530 - 2.650 |
| R-factor | 0.2196 |
| Rwork | 0.217 |
| R-free | 0.26680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5v5y |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.346 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.570 | 46.530 | 2.780 |
| High resolution limit [Å] | 2.650 | 8.790 | 2.650 |
| Rmerge | 0.085 | 0.040 | 0.783 |
| Rmeas | 0.089 | 0.042 | 0.822 |
| Rpim | 0.027 | 0.013 | 0.247 |
| Total number of observations | 2518 | 11885 | |
| Number of reflections | 8565 | 287 | 1098 |
| <I/σ(I)> | 17.5 | 43.8 | 2.7 |
| Completeness [%] | 99.8 | 99.8 | 99.7 |
| Redundancy | 10.2 | 8.8 | 10.8 |
| CC(1/2) | 0.998 | 0.998 | 0.930 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291.15 | 20% PEG 20K |
