5Y1Q
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3-chlorobenzyl)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 | 2016-06-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.128, 109.609, 113.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.810 - 2.140 |
R-factor | 0.1674 |
Rwork | 0.165 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x2u |
RMSD bond length | 0.017 |
RMSD bond angle | 1.787 |
Data reduction software | DENZO (2.3.1) |
Data scaling software | SCALEPACK (2.2.0) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.810 | 25.000 | 2.220 |
High resolution limit [Å] | 2.140 | 4.600 | 2.140 |
Rmerge | 0.061 | 0.055 | 0.128 |
Rmeas | 0.066 | 0.060 | 0.138 |
Rpim | 0.025 | 0.023 | 0.052 |
Number of reflections | 53069 | 5233 | |
<I/σ(I)> | 27.4 | 12.4 | |
Completeness [%] | 99.9 | 100 | 100 |
Redundancy | 7 | 6.8 | 7 |
CC(1/2) | 0.998 | 0.996 | 0.992 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1M Tris, pH 8.5, 0.2M Magnesium chloride, 24% PEG 2000 |