8PTA
JNK1 covalently bound to BD837 cyclohexenone based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-15 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 31 |
Unit cell lengths | 106.256, 106.256, 99.719 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.890 - 2.410 |
R-factor | 0.2235 |
Rwork | 0.210 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.860 | 2.490 |
High resolution limit [Å] | 2.410 | 2.410 |
Rmerge | 0.076 | 2.334 |
Rmeas | 0.080 | 2.511 |
Rpim | 0.024 | 0.901 |
Total number of observations | 507941 | 32070 |
Number of reflections | 48570 | 4422 |
<I/σ(I)> | 16 | 0.9 |
Completeness [%] | 99.8 | |
Redundancy | 10.5 | 7.3 |
CC(1/2) | 0.999 | 0.476 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 12% PEG 3000, 2-4% MPD, 0.1 M HEPES pH 7.5 |