9SI4
Structure of human neutrophil elastase in complex with a 5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 63 |
| Unit cell lengths | 73.160, 73.160, 70.150 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.610 - 1.140 |
| R-factor | 0.13507 |
| Rwork | 0.134 |
| R-free | 0.15490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.403 |
| Data reduction software | autoPROC |
| Data scaling software | xia2 (0.3.8.0) |
| Phasing software | PHASER (2.8) |
| Refinement software | PDB-REDO |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.610 | 1.170 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.035 | 0.329 |
| Number of reflections | 61016 | 1087 |
| <I/σ(I)> | 33.7 | |
| Completeness [%] | 78.8 | |
| Redundancy | 8.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 18% PEG-3350, 0.2M ammonium citrate |
