3R2B
MK2 kinase bound to Compound 5b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-09-09 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 139.803, 180.249, 217.109 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.970 - 2.900 |
| R-factor | 0.2785 |
| Rwork | 0.277 |
| R-free | 0.31570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.839 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.5L) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.4.0078) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.970 | 51.970 | 3.000 |
| High resolution limit [Å] | 2.900 | 6.240 | 2.900 |
| Rmerge | 0.156 | 0.074 | 0.541 |
| Total number of observations | 23954 | 24522 | |
| Number of reflections | 74678 | ||
| <I/σ(I)> | 5 | 14.1 | 1.9 |
| Completeness [%] | 61.3 | 53.4 | 64.6 |
| Redundancy | 3.22 | 3.44 | 3.14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K |
