5RD5
PanDDA analysis group deposition -- Endothiapepsin ground state model 27
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 | 45.410, 72.865, 52.626 |
Unit cell angles | 90.00, 109.25, 90.00 |
Refinement procedure
Resolution | 42.910 - 1.150 |
R-factor | 0.2385 |
Rwork | 0.238 |
R-free | 0.23848 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.878 |
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] | 42.910 | 50.000 | 1.160 |
High resolution limit [Å] | 1.150 | 3.260 | 1.090 |
Rmerge | 0.085 | 0.031 | |
Rmeas | 0.093 | 0.035 | |
Total number of observations | 654445 | ||
Number of reflections | 101855 | 5079 | 943 |
<I/σ(I)> | 11.14 | 42.83 | 0 |
Completeness [%] | 80.9 | 0.988 | 0.043 |
Redundancy | 6.012 | 5.21 | 0.06 |
CC(1/2) | 0.999 | 0.999 |
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 |