5RD9
PanDDA analysis group deposition -- Endothiapepsin ground state model 31
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 | 45.383, 73.204, 52.524 |
Unit cell angles | 90.00, 109.08, 90.00 |
Refinement procedure
Resolution | 49.690 - 1.110 |
R-factor | 0.1745 |
Rwork | 0.174 |
R-free | 0.17453 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 2.006 |
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] | 49.690 | 50.000 | 1.170 |
High resolution limit [Å] | 1.110 | 3.310 | 1.110 |
Rmerge | 0.058 | 0.035 | 1.588 |
Rmeas | 0.063 | 0.038 | 1.725 |
Total number of observations | 861744 | ||
Number of reflections | 121475 | 4875 | 19989 |
<I/σ(I)> | 13.54 | 48.4 | 0.88 |
Completeness [%] | 99.1 | 0.99 | 0.96 |
Redundancy | 6.732 | 6.75 | 6.26 |
CC(1/2) | 0.999 | 0.999 | 0.417 |
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 |