3IUT
The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor
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 | 2008-07-31 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97607 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.081, 51.451, 45.853 |
| Unit cell angles | 90.00, 115.50, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.200 |
| R-factor | 0.12846 |
| Rwork | 0.127 |
| R-free | 0.15296 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1me3 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.907 |
| 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] | 41.380 | 1.260 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.062 | 0.344 |
| Number of reflections | 56657 | |
| <I/σ(I)> | 19.1 | 6.2 |
| Completeness [%] | 97.9 | 88.7 |
| Redundancy | 6.4 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 294 | 20 % PEG 3000, 100mM sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
