2H5I
Crystal structure of caspase-3 with inhibitor Ac-DEVD-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 | 2004-11-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.920, 86.050, 97.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.690 |
R-factor | 0.1786 |
Rwork | 0.184 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nme |
RMSD bond length | 0.009 |
RMSD bond angle | 0.027 |
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 | 1.740 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.125 | 0.357 |
Number of reflections | 32669 | |
<I/σ(I)> | 14 | 4 |
Completeness [%] | 99.9 | 95.6 |
Redundancy | 8.7 | 5.8 |
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 |