8B1Y
STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE 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 | 50.090, 58.050, 74.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.120 |
R-factor | 0.1279 |
Rwork | 0.127 |
R-free | 0.14990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3hgp |
RMSD bond length | 0.023 |
RMSD bond angle | 2.219 |
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 | 1.150 |
High resolution limit [Å] | 1.120 | 5.000 | 1.120 |
Rmerge | 0.069 | 0.043 | 0.759 |
Rmeas | 0.072 | 0.045 | 0.829 |
Total number of observations | 907029 | ||
Number of reflections | 83858 | 1063 | 5916 |
<I/σ(I)> | 17.84 | 44.57 | 2.38 |
Completeness [%] | 99.2 | 99.8 | 95.3 |
Redundancy | 10.816 | 10.912 | 6.328 |
CC(1/2) | 0.999 | 0.998 | 0.773 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 296 | SODIUM SULFATE, SODIUM ACETATE |