8QR2
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 | 48.670, 70.690, 60.360 |
| Unit cell angles | 90.00, 109.47, 90.00 |
Refinement procedure
| Resolution | 28.410 - 1.640 |
| R-factor | 0.1312 |
| Rwork | 0.129 |
| R-free | 0.17850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.308 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.330 | 1.670 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.035 | 0.207 |
| Rmeas | 0.040 | 0.241 |
| Rpim | 0.020 | 0.122 |
| Total number of observations | 176520 | 7911 |
| Number of reflections | 45095 | 2154 |
| <I/σ(I)> | 23 | 4.9 |
| Completeness [%] | 95.7 | |
| Redundancy | 3.9 | 3.7 |
| CC(1/2) | 0.999 | 0.960 |
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 |
