8QR5
Crystal structure of ERK2 in complex with a covalently bound macrocyclic ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.978002 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.740, 71.050, 60.090 |
| Unit cell angles | 90.00, 109.37, 90.00 |
Refinement procedure
| Resolution | 11.970 - 1.600 |
| R-factor | 0.1409 |
| Rwork | 0.138 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.325 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 11.970 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.048 | 0.212 |
| Rmeas | 0.056 | 0.255 |
| Rpim | 0.029 | 0.138 |
| Total number of observations | 175263 | 7553 |
| Number of reflections | 45397 | 2397 |
| <I/σ(I)> | 17.4 | 4 |
| Completeness [%] | 88.9 | |
| Redundancy | 3.9 | 3.2 |
| CC(1/2) | 0.998 | 0.951 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | PEG MME 2000, 0.1M MES pH 6.5, 0.1M ammonium sulfate, 0.02M beta-mercaptoethanol |
