1U9Q
Crystal structure of cruzain bound to an alpha-ketoester
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-03-15 |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.720, 50.675, 45.576 |
| Unit cell angles | 90.00, 116.74, 90.00 |
Refinement procedure
| Resolution | 40.820 - 2.300 |
| R-factor | 0.13627 |
| Rwork | 0.132 |
| R-free | 0.21773 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | cruzipain coordinate set 1AIM without inhibitor or water molecules |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.876 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.820 | 2.370 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.092 | 0.207 |
| Number of reflections | 7826 | |
| Completeness [%] | 88.2 | |
| Redundancy | 5.1 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 0.6-1M NaCitrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
