5NJE
The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with Alpha-Bromo-3-Iodotoluene.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-03-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 33.402, 93.601, 36.175 |
Unit cell angles | 90.00, 101.73, 90.00 |
Refinement procedure
Resolution | 35.420 - 1.978 |
R-factor | 0.2261 |
Rwork | 0.224 |
R-free | 0.26570 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.122 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 93.600 | 1.985 |
High resolution limit [Å] | 1.978 | 1.978 |
Rmerge | 0.097 | 1.169 |
Number of reflections | 14689 | 154 |
<I/σ(I)> | 9.6 | |
Completeness [%] | 96.6 | 96.2 |
Redundancy | 4.4 | 4.4 |
CC(1/2) | 0.995 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | 200 mM K/Na Tartrate, 10-20 % PEG3350 |