8B04
STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE 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 | 2021-11-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9717 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.220, 58.640, 74.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.600 |
R-factor | 0.1727 |
Rwork | 0.172 |
R-free | 0.18750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hgp |
RMSD bond length | 0.011 |
RMSD bond angle | 1.890 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.640 |
High resolution limit [Å] | 1.600 | 7.150 | 1.600 |
Rmerge | 0.119 | 0.053 | 1.398 |
Rmeas | 0.124 | 0.056 | 1.456 |
Total number of observations | 373577 | ||
Number of reflections | 30354 | 401 | 2176 |
<I/σ(I)> | 16.12 | 35.27 | 2.26 |
Completeness [%] | 99.4 | 99.3 | 98.6 |
Redundancy | 12.307 | 9.636 | 12.573 |
CC(1/2) | 0.998 | 0.996 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 296 | sodium sulphate, sodium acetate |