3KKU
Cruzain in complex with a non-covalent ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 82.978, 82.978, 101.733 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.668 - 1.280 |
| R-factor | 0.1162 |
| Rwork | 0.115 |
| R-free | 0.14400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i06 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.491 |
| Data reduction software | MOSFLM |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.330 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.092 | 0.186 |
| Number of reflections | 59354 | |
| <I/σ(I)> | 78 | 29.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 11.5 | 11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris pH 8.5, 2.0 M NH4H2PO4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
