5R3V
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 55, 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 | 45.215, 73.413, 52.482 |
Unit cell angles | 90.00, 109.16, 90.00 |
Refinement procedure
Resolution | 41.085 - 1.118 |
R-factor | 0.1474 |
Rwork | 0.147 |
R-free | 0.15780 |
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] | 41.085 | 50.000 | 1.190 |
High resolution limit [Å] | 1.120 | 3.350 | 1.120 |
Rmerge | 0.036 | 2.414 | |
Rmeas | 0.039 | 2.620 | |
Number of reflections | 123200 | 4746 | 19336 |
<I/σ(I)> | 10.47 | 46.7 | 0.63 |
Completeness [%] | 98.7 | 0.997 | 0.96 |
Redundancy | 7 | 6.19 | |
CC(1/2) | 0.999 | 0.310 |
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 |