6HKM
Crystal structure of Compound 1 with ERK5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.999999701977 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 92.477, 92.477, 108.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.370 - 2.470 |
| R-factor | 0.2218 |
| Rwork | 0.218 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.208 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.370 | 2.710 |
| High resolution limit [Å] | 2.470 | 2.470 |
| Rmerge | 0.053 | 0.429 |
| Number of reflections | 17105 | |
| <I/σ(I)> | 16.5 | |
| Completeness [%] | 96.8 | 93.2 |
| Redundancy | 4.6 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 11% PEG 4000, 100mM MgCl2, 160mM sodium formate, 100mM MES pH 6.75, 10mM Tris pH 8.5 |
