5RD7
PanDDA analysis group deposition -- Endothiapepsin ground state model 29
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 | 45.326, 73.126, 52.552 |
Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
Resolution | 42.850 - 1.030 |
R-factor | 0.1656 |
Rwork | 0.165 |
R-free | 0.16558 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.951 |
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] | 42.850 | 50.000 | 1.080 |
High resolution limit [Å] | 1.030 | 3.060 | 1.020 |
Rmerge | 0.074 | 0.045 | 1.871 |
Rmeas | 0.080 | 0.050 | 2.041 |
Total number of observations | 1056193 | ||
Number of reflections | 151383 | 6099 | 23849 |
<I/σ(I)> | 9.86 | 34.22 | 0.69 |
Completeness [%] | 98.3 | 0.978 | 0.905 |
Redundancy | 6.581 | 6.15 | 5.55 |
CC(1/2) | 0.999 | 0.998 | 0.308 |
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 |