5RD3
PanDDA analysis group deposition -- Endothiapepsin ground state model 25
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 | 45.233, 72.925, 52.378 |
Unit cell angles | 90.00, 109.23, 90.00 |
Refinement procedure
Resolution | 42.740 - 0.930 |
R-factor | 0.152 |
Rwork | 0.152 |
R-free | 0.15199 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.939 |
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 | 0.990 |
High resolution limit [Å] | 0.930 | 2.780 | 0.930 |
Rmerge | 0.062 | 0.047 | 1.528 |
Rmeas | 0.067 | 0.051 | 1.715 |
Total number of observations | 1252678 | ||
Number of reflections | 180315 | 8028 | 17994 |
<I/σ(I)> | 13.24 | 40.01 | 0.77 |
Completeness [%] | 88.2 | 0.98 | 0.517 |
Redundancy | 6.594 | 6.56 | 2.48 |
CC(1/2) | 0.998 | 0.996 | 0.320 |
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 |