5A0C
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | BRUKER |
| Spacegroup name | P 32 |
| Unit cell lengths | 71.517, 71.517, 97.400 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.290 - 2.100 |
| R-factor | 0.16553 |
| Rwork | 0.163 |
| R-free | 0.21279 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.643 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.250 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.080 | 0.430 |
| Number of reflections | 32441 | |
| <I/σ(I)> | 18.21 | 2.6 |
| Completeness [%] | 99.6 | 97.2 |
| Redundancy | 6.95 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M MES AT PH6.5,1.2M SODIUMMALONATE |
