3FNU
Crystal structure of KNI-10006 bound histo-aspartic protease (HAP) from Plasmodium falciparum
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.99999 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 166.100, 166.100, 276.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 3.000 |
| R-factor | 0.223 |
| Rwork | 0.222 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0057) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 3.100 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.128 | 1.642 |
| Number of reflections | 39041 | |
| <I/σ(I)> | 1.7 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 12.3 | 14.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M KH2PO4, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
