5R2W
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 20, 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 | 45.368, 73.358, 52.795 |
Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
Resolution | 39.570 - 1.285 |
R-factor | 0.1456 |
Rwork | 0.145 |
R-free | 0.16510 |
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] | 39.570 | 50.000 | 1.360 |
High resolution limit [Å] | 1.280 | 3.840 | 1.280 |
Rmerge | 0.030 | 2.165 | |
Rmeas | 0.032 | 2.347 | |
Number of reflections | 82423 | 3183 | 12790 |
<I/σ(I)> | 13.61 | 55.05 | 0.77 |
Completeness [%] | 99.2 | 0.996 | 0.955 |
Redundancy | 6.89 | 6.45 | |
CC(1/2) | 0.999 | 0.321 |
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 |