5R28
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G08, 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 | 45.169, 72.997, 52.592 |
Unit cell angles | 90.00, 109.28, 90.00 |
Refinement procedure
Resolution | 42.637 - 1.019 |
R-factor | 0.1337 |
Rwork | 0.134 |
R-free | 0.14620 |
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] | 42.637 | 50.000 | 1.080 |
High resolution limit [Å] | 1.020 | 3.050 | 1.020 |
Rmerge | 0.087 | 0.056 | 2.008 |
Rmeas | 0.094 | 0.061 | 2.191 |
Total number of observations | 1106291 | ||
Number of reflections | 162949 | 6225 | 25719 |
<I/σ(I)> | 8.54 | 32.77 | 0.69 |
Completeness [%] | 99.4 | 0.996 | 0.973 |
Redundancy | 6.788 | 7.02 | 6.02 |
CC(1/2) | 0.998 | 0.997 | 0.373 |
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 |