8BJU
HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-13 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.99989 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.622, 50.577, 117.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.250 - 1.530 |
R-factor | 0.2227 |
Rwork | 0.221 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2io6 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 117.570 | 1.616 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmeas | 0.063 | |
Rpim | 0.022 | 0.460 |
Number of reflections | 36028 | 1801 |
<I/σ(I)> | 17.7 | 1.4 |
Completeness [%] | 84.1 | |
Redundancy | 8.1 | 7.6 |
CC(1/2) | 0.999 | 0.637 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.75 | 277 | 6.0 % w/v PEG6000, 0.10M MES pH 4.75 |