5R3D
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 37, 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 | 45.238, 73.002, 52.564 |
Unit cell angles | 90.00, 109.19, 90.00 |
Refinement procedure
Resolution | 42.725 - 0.979 |
R-factor | 0.126 |
Rwork | 0.126 |
R-free | 0.13850 |
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] | 42.725 | 50.000 | 1.040 |
High resolution limit [Å] | 0.980 | 2.930 | 0.980 |
Rmerge | 0.074 | 1.682 | |
Rmeas | 0.080 | 1.840 | |
Number of reflections | 170513 | 7001 | 20648 |
<I/σ(I)> | 8.5 | 25.83 | 0.69 |
Completeness [%] | 92.2 | 0.993 | 0.692 |
Redundancy | 6.97 | 4.23 | |
CC(1/2) | 0.994 | 0.406 |
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 |