5R3U
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 54, DMSO-Free
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 | 45.208, 73.015, 52.586 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.689 - 1.088 |
R-factor | 0.1766 |
Rwork | 0.176 |
R-free | 0.19900 |
Structure solution method | FOURIER SYNTHESIS |
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] | 42.689 | 50.000 | 1.150 |
High resolution limit [Å] | 1.090 | 3.240 | 1.080 |
Rmerge | 0.042 | 2.383 | |
Rmeas | 0.045 | 2.577 | |
Number of reflections | 132899 | 5221 | 19054 |
<I/σ(I)> | 8.4 | 42.09 | 0.44 |
Completeness [%] | 97.0 | 0.997 | 0.859 |
Redundancy | 6.9 | 5.77 | |
CC(1/2) | 0.998 | 0.418 |
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% PEG4000 |