6YG6
Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.651, 69.934, 73.763 |
Unit cell angles | 90.00, 119.36, 90.00 |
Refinement procedure
Resolution | 47.330 - 2.150 |
R-factor | 0.2053 |
Rwork | 0.204 |
R-free | 0.23890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dyl |
RMSD bond length | 0.012 |
RMSD bond angle | 1.336 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.330 | 47.329 | 2.270 |
High resolution limit [Å] | 2.150 | 6.800 | 2.150 |
Rmerge | 0.101 | 0.054 | 0.906 |
Rmeas | 0.113 | 0.061 | 1.020 |
Rpim | 0.050 | 0.027 | 0.460 |
Number of reflections | 35192 | 1161 | 5117 |
<I/σ(I)> | 10 | 7.8 | 0.7 |
Completeness [%] | 99.9 | 99.8 | 99.9 |
Redundancy | 5.3 | 5.1 | 5.1 |
CC(1/2) | 0.996 | 0.659 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 293.15 | 19% PEG3350, 0.15 M ammonium acetate, 0.1 M tris, pH 8.2 |