5RDR
PanDDA analysis group deposition -- Endothiapepsin ground state model 48
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 | 45.112, 72.900, 52.307 |
Unit cell angles | 90.00, 109.16, 90.00 |
Refinement procedure
Resolution | 49.460 - 1.030 |
R-factor | 0.1619 |
Rwork | 0.161 |
R-free | 0.16190 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.019 |
RMSD bond angle | 1.927 |
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] | 49.460 | 50.000 | 1.090 |
High resolution limit [Å] | 1.030 | 3.070 | 1.030 |
Rmerge | 0.065 | 0.039 | 1.680 |
Rmeas | 0.070 | 0.043 | 1.835 |
Total number of observations | 1052829 | ||
Number of reflections | 149735 | 5962 | 24390 |
<I/σ(I)> | 12.3 | 43.19 | 0.91 |
Completeness [%] | 99.0 | 0.984 | 0.95 |
Redundancy | 6.679 | 6.56 | 6.03 |
CC(1/2) | 0.999 | 0.998 | 0.346 |
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 |