6QEN
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.127, 57.710, 74.646 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.054 - 1.195 |
R-factor | 0.1435 |
Rwork | 0.142 |
R-free | 0.17400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ym9 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.983 |
Data reduction software | XDS (20180409) |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2992)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.050 | 1.300 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.340 | 0.750 |
Rpim | 0.190 | 0.390 |
Number of reflections | 49274 | 2466 |
<I/σ(I)> | 14.5 | |
Completeness [%] | 93.5 | 70.2 |
Redundancy | 4 | 4.5 |
CC(1/2) | 0.990 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293.15 | 70% (V/V) MPD 10 mM KP Buffer pH 5.9 |