4W5C
Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).
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 |
| Collection date | 2012-12-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.115 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 137.790, 137.790, 166.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.980 - 3.270 |
| R-factor | 0.195 |
| Rwork | 0.193 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kku |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.255 |
| Data reduction software | MOSFLM |
| Data scaling software | XSCALE |
| Refinement software | PHENIX ((PHENIX.REFINE: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | |
| High resolution limit [Å] | 3.270 | |
| Rmerge | 0.080 | |
| Number of reflections | 25366 | |
| <I/σ(I)> | 17.8 | 2.89 |
| Completeness [%] | 98.4 | 99.1 |
| Redundancy | 8.1 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M Hepes pH 7.5, 1.2M K/Na Tartrate |
