3I06
Crystal structure of cruzain covalently bound to a purine nitrile
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 | 2008-12-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 82.967, 82.967, 101.895 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.480 - 1.100 |
| R-factor | 0.12 |
| Rwork | 0.119 |
| R-free | 0.14200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1me3 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.016 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | PHASER (1.3.3) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.480 | 41.560 | 1.160 |
| High resolution limit [Å] | 1.100 | 3.480 | 1.100 |
| Rmerge | 0.052 | 0.026 | 0.407 |
| Total number of observations | 39219 | 33823 | |
| Number of reflections | 77795 | ||
| <I/σ(I)> | 8.399 | 16.6 | 1.9 |
| Completeness [%] | 92.7 | 99.9 | 65.1 |
| Redundancy | 11.6 | 13.2 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris, 2.0 M NH4H2PO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
