8QR6
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 ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-11 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.872600 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.720, 70.100, 60.250 |
| Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
| Resolution | 26.350 - 1.650 |
| R-factor | 0.1551 |
| Rwork | 0.153 |
| R-free | 0.19910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.052 |
| 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] | 26.350 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.105 | 0.608 |
| Rmeas | 0.122 | 0.710 |
| Rpim | 0.062 | 0.364 |
| Total number of observations | 174738 | 8621 |
| Number of reflections | 46083 | 2292 |
| <I/σ(I)> | 6.8 | 1.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.990 | 0.706 |
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 |
