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 |