5RDG
PanDDA analysis group deposition -- Endothiapepsin ground state model 38
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, 72.667, 52.238 |
Unit cell angles | 90.00, 109.09, 90.00 |
Refinement procedure
Resolution | 42.670 - 1.120 |
R-factor | 0.1809 |
Rwork | 0.180 |
R-free | 0.18093 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 1.853 |
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] | 42.670 | 50.000 | 1.170 |
High resolution limit [Å] | 1.120 | 3.300 | 1.100 |
Rmerge | 0.115 | 0.063 | 2.591 |
Rmeas | 0.125 | 0.069 | 2.892 |
Total number of observations | 688428 | ||
Number of reflections | 110716 | 4870 | 9544 |
<I/σ(I)> | 7.66 | 28.84 | 0.51 |
Completeness [%] | 91.0 | 0.994 | 0.462 |
Redundancy | 5.898 | 6.32 | 2.05 |
CC(1/2) | 0.996 | 0.993 | 0.219 |
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 |