3HD3
High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.687, 72.493, 60.930 |
| Unit cell angles | 90.00, 89.79, 90.00 |
Refinement procedure
| Resolution | 60.930 - 1.750 |
| R-factor | 0.14469 |
| Rwork | 0.143 |
| R-free | 0.17636 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.588 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.500 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.057 | 0.137 |
| Number of reflections | 38177 | |
| <I/σ(I)> | 25 | 12 |
| Completeness [%] | 97.3 | 90 |
| Redundancy | 7.4 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M Sodium HEPES pH 7.5, 2% PEG 400, 2.0M Ammonium sulfate, 30% Ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
