5RDK
PanDDA analysis group deposition -- Endothiapepsin ground state model 44
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 | 45.146, 73.068, 52.310 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.670 - 1.030 |
R-factor | 0.157 |
Rwork | 0.157 |
R-free | 0.15697 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.019 |
RMSD bond angle | 2.020 |
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 | 1.090 |
High resolution limit [Å] | 1.030 | 3.070 | 1.030 |
Rmerge | 0.065 | 0.039 | 1.749 |
Rmeas | 0.070 | 0.042 | 1.904 |
Total number of observations | 1052731 | ||
Number of reflections | 150315 | 6018 | 24664 |
<I/σ(I)> | 11.34 | 39.9 | 0.82 |
Completeness [%] | 99.1 | 0.988 | 0.957 |
Redundancy | 6.647 | 6.64 | 5.97 |
CC(1/2) | 0.999 | 0.998 | 0.430 |
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 |