2H5J
Crystal strusture of caspase-3 with inhibitor Ac-DMQD-Cho
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-03-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.150, 69.340, 94.090 |
Unit cell angles | 90.00, 102.37, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.000 |
R-factor | 0.2023 |
Rwork | 0.179 |
R-free | 0.26940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cp3 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.021 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.071 | 0.245 |
Number of reflections | 40221 | |
<I/σ(I)> | 16 | 3 |
Completeness [%] | 94.7 | 66.9 |
Redundancy | 3.3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100 mM sodium citrate, 5% glycerol, 10 mM dithiothreitol and 14-18% PEG 6000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |