5RDM
PanDDA analysis group deposition -- Endothiapepsin ground state model 46
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 | 45.374, 72.817, 52.624 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.880 - 1.010 |
R-factor | 0.1664 |
Rwork | 0.166 |
R-free | 0.16637 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 1.946 |
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] | 42.880 | 50.000 | 1.080 |
High resolution limit [Å] | 1.010 | 3.040 | 1.010 |
Rmerge | 0.074 | 0.045 | 2.273 |
Rmeas | 0.080 | 0.049 | 2.491 |
Total number of observations | 1069756 | ||
Number of reflections | 154986 | 6281 | 23961 |
<I/σ(I)> | 10.15 | 35.75 | 0.64 |
Completeness [%] | 98.1 | 0.989 | 0.892 |
Redundancy | 6.543 | 6.56 | 5.36 |
CC(1/2) | 0.999 | 0.997 | 0.298 |
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 |