5RDE
PanDDA analysis group deposition -- Endothiapepsin ground state model 36
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 | 45.176, 73.020, 52.383 |
Unit cell angles | 90.00, 109.07, 90.00 |
Refinement procedure
Resolution | 49.560 - 1.010 |
R-factor | 0.1578 |
Rwork | 0.157 |
R-free | 0.15777 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.019 |
RMSD bond angle | 1.929 |
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] | 49.560 | 50.000 | 1.070 |
High resolution limit [Å] | 1.010 | 3.020 | 1.010 |
Rmerge | 0.053 | 0.032 | 1.571 |
Rmeas | 0.058 | 0.035 | 1.724 |
Total number of observations | 1113167 | ||
Number of reflections | 159151 | 6329 | 25863 |
<I/σ(I)> | 13.76 | 52.61 | 0.86 |
Completeness [%] | 99.0 | 0.984 | 0.948 |
Redundancy | 6.644 | 6.6 | 5.51 |
CC(1/2) | 0.999 | 0.999 | 0.372 |
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 |