5RC0
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E06a
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 | 45.221, 73.236, 52.403 |
Unit cell angles | 90.00, 109.01, 90.00 |
Refinement procedure
Resolution | 42.790 - 1.030 |
R-factor | 0.162 |
Rwork | 0.161 |
R-free | 0.16199 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.015 |
RMSD bond angle | 1.862 |
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] | 42.790 | 50.000 | 1.100 |
High resolution limit [Å] | 1.030 | 3.110 | 1.040 |
Rmerge | 0.086 | 0.058 | 2.320 |
Rmeas | 0.094 | 0.063 | 2.505 |
Total number of observations | 986474 | ||
Number of reflections | 147538 | 5729 | 20019 |
<I/σ(I)> | 8.98 | 28.8 | 0.62 |
Completeness [%] | 93.1 | 0.966 | 0.801 |
Redundancy | 6.829 | 5.87 | 5.42 |
CC(1/2) | 0.998 | 0.996 | 0.334 |
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 |