5R2E
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 01, 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 | 45.212, 73.285, 52.791 |
Unit cell angles | 90.00, 109.77, 90.00 |
Refinement procedure
Resolution | 42.548 - 1.098 |
R-factor | 0.1456 |
Rwork | 0.150 |
R-free | 0.16450 |
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] | 42.548 | 50.000 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.051 | 1.901 | |
Rmeas | 0.055 | 2.055 | |
Number of reflections | 130568 | 4995 | 20603 |
<I/σ(I)> | 7.89 | 35.38 | 0.74 |
Completeness [%] | 99.2 | 0.995 | 0.971 |
Redundancy | 7.01 | 6.56 | |
CC(1/2) | 0.997 | 0.347 |
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 |