5R1X
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D04, 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 | 45.284, 72.919, 52.701 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 39.515 - 1.069 |
R-factor | 0.1154 |
Rwork | 0.114 |
R-free | 0.12710 |
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] | 39.515 | 50.000 | 1.130 |
High resolution limit [Å] | 1.070 | 3.200 | 1.070 |
Rmerge | 0.060 | 0.043 | 0.646 |
Rmeas | 0.065 | 0.047 | 0.702 |
Total number of observations | 975575 | ||
Number of reflections | 142134 | 5409 | 22814 |
<I/σ(I)> | 14.35 | 45.01 | 2.42 |
Completeness [%] | 99.8 | 0.996 | 0.991 |
Redundancy | 6.863 | 6.95 | 6.59 |
CC(1/2) | 0.999 | 0.998 | 0.861 |
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 |