4X2U
X-ray crystal structure of the orally available aminopeptidase inhibitor, Tosedostat, bound to the M1 Alanyl Aminopeptidase from P. falciparum
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.472, 108.675, 118.428 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.104 - 1.500 |
| R-factor | 0.1584 |
| Rwork | 0.157 |
| R-free | 0.18800 |
| Starting model (for MR) | 3ebg |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.639 |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.590 | 1.630 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.098 | 1.067 |
| Rpim | 0.027 | 0.308 |
| Total number of observations | 1701152 | 72529 |
| Number of reflections | 152905 | |
| <I/σ(I)> | 19.4 | 2.5 |
| Completeness [%] | 99.6 | 97 |
| Redundancy | 13.3 | 11.9 |
| CC(1/2) | 0.999 | 0.738 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 22% (v/v) PEG 8000, 10% (v/v) glycerol, 0.1 M Tris pH 8.5, 0.2 M MgCl2 |
