2OZ2
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Collection date | 2006-12-05 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 134.346, 37.954, 95.202 |
| Unit cell angles | 90.00, 114.34, 90.00 |
Refinement procedure
| Resolution | 35.010 - 1.950 |
| R-factor | 0.159 |
| Rwork | 0.157 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.646 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.065 | 0.241 |
| Number of reflections | 34896 | |
| <I/σ(I)> | 20.1 | 4.7 |
| Completeness [%] | 99.7 | 98.5 |
| Redundancy | 3.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 291.15 | pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K |
