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 |
