5KKS
ROCK 1 bound to azaindole thiazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2004-02-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.1 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 182.340, 182.340, 90.620 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.670 - 3.300 |
R-factor | 0.215 |
Rwork | 0.213 |
R-free | 0.25400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2etr |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (8.0SSI) |
Phasing software | BUSTER-TNT |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.820 | 29.820 | 3.420 |
High resolution limit [Å] | 3.300 | 7.080 | 3.300 |
Rmerge | 0.145 | 0.047 | 0.514 |
Rmeas | 0.145 | ||
Total number of observations | 178468 | 17300 | 17663 |
Number of reflections | 25592 | ||
<I/σ(I)> | 7.4 | 18.7 | 2.8 |
Completeness [%] | 97.2 | 89.4 | 99.6 |
Redundancy | 6.69 | 6.25 | 6.83 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT |