5R3M
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 46, 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 | 45.210, 73.237, 52.495 |
Unit cell angles | 90.00, 109.33, 90.00 |
Refinement procedure
Resolution | 42.661 - 1.038 |
R-factor | 0.1424 |
Rwork | 0.151 |
R-free | 0.17360 |
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] | 42.661 | 50.000 | 1.100 |
High resolution limit [Å] | 1.040 | 3.100 | 1.030 |
Rmerge | 0.041 | 2.127 | |
Rmeas | 0.045 | 2.300 | |
Number of reflections | 148477 | 5927 | 21896 |
<I/σ(I)> | 10.77 | 42.7 | 0.54 |
Completeness [%] | 94.8 | 0.99 | 0.865 |
Redundancy | 6.8 | 5.81 | |
CC(1/2) | 0.998 | 0.537 |
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 |