8B49
STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-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 PILATUS3 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.190, 58.030, 74.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.190 |
R-factor | 0.1193 |
Rwork | 0.118 |
R-free | 0.14340 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1qnj |
RMSD bond length | 0.017 |
RMSD bond angle | 1.913 |
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 | 1.220 |
High resolution limit [Å] | 1.190 | 5.310 | 1.190 |
Rmerge | 0.065 | 0.038 | 1.221 |
Rmeas | 0.068 | 0.040 | 1.279 |
Total number of observations | 859238 | ||
Number of reflections | 70368 | 898 | 5026 |
<I/σ(I)> | 19.38 | 51.13 | 2.3 |
Completeness [%] | 99.2 | 99.8 | 96.5 |
Redundancy | 12.211 | 10.277 | 11.139 |
CC(1/2) | 0.999 | 0.999 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 296 | sodium sulfate, sodium acetate |