3A2C
Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32B2 |
Synchrotron site | SPring-8 |
Beamline | BL32B2 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-02-03 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 139.157, 180.956, 216.096 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.990 - 2.900 |
Rwork | 0.288 |
R-free | 0.33500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ny3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.900 |
Rmerge | 0.091 |
Number of reflections | 121109 |
<I/σ(I)> | 24.7 |
Completeness [%] | 99.8 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |