6QBU
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-10-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.548, 57.551, 74.594 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.570 - 1.380 |
R-factor | 0.1346 |
Rwork | 0.133 |
R-free | 0.16340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ym9 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.980 |
Data reduction software | XDS (20180409) |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.570 | 1.450 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.054 | 0.733 |
Rpim | 0.029 | 0.446 |
Number of reflections | 38592 | |
<I/σ(I)> | 11.4 | 1.2 |
Completeness [%] | 91.8 | |
Redundancy | 4 | |
CC(1/2) | 0.999 | 0.578 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293.15 | 70% (V/V) MPD 10 mM KPi buffer pH 5.9 |