4PI3
Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 133.923, 38.669, 94.646 |
| Unit cell angles | 90.00, 113.91, 90.00 |
Refinement procedure
| Resolution | 86.520 - 1.270 |
| R-factor | 0.17507 |
| Rwork | 0.174 |
| R-free | 0.19741 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kku |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.506 |
| Data reduction software | MOSFLM |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 63.620 |
| High resolution limit [Å] | 1.270 |
| Rmerge | 0.085 |
| Number of reflections | 114913 |
| <I/σ(I)> | 8.7 |
| Completeness [%] | 99.1 |
| Redundancy | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.2 M Magnesium acetate, 30% (+/-)-2-Methyl-2,4-Pentanediol and 0.1 M Sodium cacodylate |
