5Y1H
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,4-difluorobenzyl)ureido)-N-hydroxy-4-methylpentanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-05-28 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.564, 109.241, 112.518 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.660 - 1.730 |
R-factor | 0.1632 |
Rwork | 0.161 |
R-free | 0.20130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x2u |
RMSD bond length | 0.021 |
RMSD bond angle | 1.992 |
Data reduction software | DENZO (2.3.1) |
Data scaling software | SCALEPACK (2.2.0) |
Refinement software | REFMAC (5.8.0135 : 01/10/15) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.660 | 25.000 | 1.790 |
High resolution limit [Å] | 1.730 | 3.720 | 1.730 |
Rmerge | 0.046 | 0.045 | 0.105 |
Number of reflections | 96409 | 9467 | |
<I/σ(I)> | 41 | 16.28 | |
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 14.1 | 14.2 | 13.6 |
CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1M Tris pH8.5, 0.2M magnesium chloride, 24%PEG2000 |