5RBR
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C04a
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 | 45.285, 72.924, 52.486 |
Unit cell angles | 90.00, 109.25, 90.00 |
Refinement procedure
Resolution | 42.790 - 0.900 |
R-factor | 0.1553 |
Rwork | 0.155 |
R-free | 0.15530 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 1.954 |
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] | 42.790 | 50.000 | 1.020 |
High resolution limit [Å] | 0.900 | 2.890 | 0.960 |
Rmerge | 0.058 | 0.037 | 1.910 |
Rmeas | 0.063 | 0.041 | 2.174 |
Total number of observations | 1183755 | ||
Number of reflections | 197133 | 7168 | 24881 |
<I/σ(I)> | 12.24 | 43.69 | 0.57 |
Completeness [%] | 96.5 | 0.975 | 0.799 |
Redundancy | 6.359 | 6.34 | 3.46 |
CC(1/2) | 0.999 | 0.998 | 0.237 |
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% PEG 4000 |