5R3I
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 42, 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 | 45.345, 72.886, 52.766 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 42.769 - 1.039 |
R-factor | 0.1295 |
Rwork | 0.129 |
R-free | 0.14310 |
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] | 42.769 | 50.000 | 1.100 |
High resolution limit [Å] | 1.040 | 3.100 | 1.040 |
Rmerge | 0.052 | 1.807 | |
Rmeas | 0.056 | 1.960 | |
Number of reflections | 155126 | 5926 | 24544 |
<I/σ(I)> | 9.76 | 35.98 | 0.74 |
Completeness [%] | 99.5 | 0.995 | 0.974 |
Redundancy | 6.94 | 6.37 | |
CC(1/2) | 0.997 | 0.401 |
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 |