5RDT
PanDDA analysis group deposition -- Endothiapepsin ground state model 50
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 | 45.257, 72.933, 52.476 |
Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
Resolution | 49.620 - 1.040 |
R-factor | 0.1629 |
Rwork | 0.162 |
R-free | 0.16288 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.926 |
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] | 49.620 | 50.000 | 1.100 |
High resolution limit [Å] | 1.040 | 3.100 | 1.040 |
Rmerge | 0.075 | 0.039 | 1.396 |
Rmeas | 0.081 | 0.043 | 1.514 |
Total number of observations | 1025909 | ||
Number of reflections | 144777 | 5894 | 23054 |
<I/σ(I)> | 12.78 | 45.21 | 1.3 |
Completeness [%] | 97.6 | 0.992 | 0.915 |
Redundancy | 6.727 | 6.64 | 6.02 |
CC(1/2) | 0.999 | 0.998 | 0.607 |
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 |