7ORF
Crystal structure of JNK3 in complex with FMU-001-367 (compound 1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.849, 71.170, 108.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.110 - 1.700 |
R-factor | 0.1689 |
Rwork | 0.167 |
R-free | 0.20460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x21 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.589 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.110 | 30.110 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.097 | 0.032 | 0.817 |
Rmeas | 0.115 | 0.035 | 0.983 |
Rpim | 0.045 | 0.014 | 0.391 |
Number of reflections | 47324 | 1649 | 6810 |
<I/σ(I)> | 12 | 2 | |
Completeness [%] | 99.9 | 99.3 | 100 |
Redundancy | 6.5 | 6.3 | 6.1 |
CC(1/2) | 0.998 | 0.999 | 0.669 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277.15 | 34% PEG400 and 0.1 M MES, pH 6.0 |