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 |