3Q77
Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X31 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X31 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-08-20 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 63 |
| Unit cell lengths | 73.732, 73.732, 70.658 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.134 - 1.998 |
| R-factor | 0.1608 |
| Rwork | 0.159 |
| R-free | 0.20320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hne |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.152 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.134 | 2.070 |
| High resolution limit [Å] | 1.998 | 2.000 |
| Rmerge | 0.090 | 0.350 |
| Number of reflections | 14498 | |
| <I/σ(I)> | 20.4 | 2.8 |
| Completeness [%] | 97.2 | 79.7 |
| Redundancy | 11 | 10.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 20% w/v PEG3350, 0.2 M ammonium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
