3LXS
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483)
Replaces: 2EFMExperimental 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 | 2007-01-25 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 134.350, 38.150, 95.160 |
| Unit cell angles | 90.00, 114.36, 90.00 |
Refinement procedure
| Resolution | 45.310 - 1.500 |
| R-factor | 0.12368 |
| Rwork | 0.122 |
| R-free | 0.15817 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oz2 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.755 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.940 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 70666 | |
| <I/σ(I)> | 19.3 | |
| Completeness [%] | 99.2 | 99.7 |
| Redundancy | 5.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291.15 | 1.26M Ammonium sulfate, 0.2M Lithium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K |
