5RD2
PanDDA analysis group deposition -- Endothiapepsin ground state model 24
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 | 45.064, 73.073, 52.298 |
Unit cell angles | 90.00, 109.15, 90.00 |
Refinement procedure
Resolution | 42.610 - 1.080 |
R-factor | 0.1648 |
Rwork | 0.164 |
R-free | 0.16483 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 1.920 |
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] | 42.610 | 50.000 | 1.140 |
High resolution limit [Å] | 1.080 | 3.220 | 1.080 |
Rmerge | 0.072 | 0.036 | 1.944 |
Rmeas | 0.078 | 0.039 | 2.109 |
Total number of observations | 922555 | ||
Number of reflections | 130566 | 5231 | 21763 |
<I/σ(I)> | 10.74 | 45.69 | 0.79 |
Completeness [%] | 99.5 | 0.992 | 0.976 |
Redundancy | 6.712 | 6.58 | 6.39 |
CC(1/2) | 0.999 | 0.999 | 0.397 |
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 |