1RHJ
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2000-09-15 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.187, 68.764, 93.008 |
Unit cell angles | 90.00, 101.46, 90.00 |
Refinement procedure
Resolution | 19.900 - 2.200 |
Rwork | 0.204 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Protein part of 1pau.pdb |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX (2002) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.900 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.056 | 0.164 |
Number of reflections | 30288 | |
<I/σ(I)> | 13.2 | |
Completeness [%] | 95.6 | 76.6 |
Redundancy | 3.36 | 3.41 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 293 | 16% PEG-6000, 100 mM citrate, 20 mM L-cysteine, 5 mM glycerol, 3 mM NaN(3), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |