7JUT
Crystal Structure of KSR2:MEK1 in complex with ANP-PNP, and allosteric MEK inhibitor Selumetinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2017-10-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 138.000, 138.000, 220.000 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.431 - 3.090 |
R-factor | 0.2589 |
Rwork | 0.257 |
R-free | 0.30000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2y4i |
RMSD bond length | 0.003 |
RMSD bond angle | 0.605 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14rc1_3177)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.170 |
High resolution limit [Å] | 3.090 | 3.090 |
Number of reflections | 23591 | 19007 |
<I/σ(I)> | 20.9 | |
Completeness [%] | 99.9 | |
Redundancy | 11.76 | |
CC(1/2) | 1.000 | 0.513 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 2000, MES, pH 6.5, Magnesium acetate |