3AMA
Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.91969 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.420, 74.720, 80.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.420 - 1.750 |
R-factor | 0.19752 |
Rwork | 0.196 |
R-free | 0.22306 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cdk |
RMSD bond length | 0.009 |
RMSD bond angle | 1.146 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 43.690 |
High resolution limit [Å] | 1.750 |
Rmerge | 0.069 |
Number of reflections | 43939 |
<I/σ(I)> | 6.2 |
Completeness [%] | 99.8 |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 25mM Tris-HCl, 25mM NaCl, 1.5mM octanoyl-N-methylglucamide, 1mM (5-24)-PKI,12-20% (v/v) methanol, 2-methyl 2,4-pentanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |