8B53
Structure of porcine pancreatic elastase bound to a fragment of a 4-azaindole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.019, 57.910, 74.519 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.250 - 1.250 |
| R-factor | 0.1135 |
| Rwork | 0.112 |
| R-free | 0.13540 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1qnj |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.972 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 22.250 | 22.250 | 1.270 |
| High resolution limit [Å] | 1.250 | 6.850 | 1.250 |
| Rmerge | 0.103 | 0.070 | 0.411 |
| Rmeas | 0.108 | 0.073 | 0.432 |
| Rpim | 0.032 | 0.022 | 0.130 |
| Total number of observations | 685669 | 4226 | 31906 |
| Number of reflections | 60617 | 431 | 2949 |
| <I/σ(I)> | 11.3 | 19.9 | 4.1 |
| Completeness [%] | 100.0 | 97.3 | 100 |
| Redundancy | 11.3 | 9.8 | 10.8 |
| CC(1/2) | 0.997 | 0.995 | 0.932 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 296 | sodium sulfate, sodium acetate |
