5RD6
PanDDA analysis group deposition -- Endothiapepsin ground state model 28
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 | 45.163, 73.214, 52.349 |
Unit cell angles | 90.00, 108.98, 90.00 |
Refinement procedure
Resolution | 42.740 - 1.130 |
R-factor | 0.1554 |
Rwork | 0.155 |
R-free | 0.15537 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 1.959 |
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] | 42.740 | 50.000 | 1.200 |
High resolution limit [Å] | 1.130 | 3.370 | 1.130 |
Rmerge | 0.071 | 0.037 | 1.297 |
Rmeas | 0.077 | 0.040 | 1.403 |
Total number of observations | 822851 | ||
Number of reflections | 113450 | 4605 | 18649 |
<I/σ(I)> | 11.97 | 46.45 | 1.22 |
Completeness [%] | 98.6 | 0.993 | 0.954 |
Redundancy | 6.883 | 6.94 | 6.41 |
CC(1/2) | 0.999 | 0.999 | 0.620 |
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 |