5RCD
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H03a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.827 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.353, 73.099, 52.727 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 42.800 - 1.020 |
R-factor | 0.1579 |
Rwork | 0.157 |
R-free | 0.15790 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.015 |
RMSD bond angle | 1.925 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.8.0238) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.800 | 50.000 | 1.080 |
High resolution limit [Å] | 1.020 | 3.050 | 1.020 |
Rmerge | 0.047 | 0.032 | 1.158 |
Rmeas | 0.052 | 0.035 | 1.267 |
Total number of observations | 1101347 | ||
Number of reflections | 155906 | 6179 | 25712 |
<I/σ(I)> | 17.03 | 54.9 | 1.43 |
Completeness [%] | 99.2 | 0.978 | 0.962 |
Redundancy | 6.704 | 6.43 | 5.86 |
CC(1/2) | 0.999 | 0.998 | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |