5RDD
PanDDA analysis group deposition -- Endothiapepsin ground state model 35
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 | 45.205, 72.898, 52.445 |
Unit cell angles | 90.00, 109.19, 90.00 |
Refinement procedure
Resolution | 42.730 - 1.030 |
R-factor | 0.1562 |
Rwork | 0.156 |
R-free | 0.15616 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.962 |
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] | 42.730 | 50.000 | 1.090 |
High resolution limit [Å] | 1.030 | 3.070 | 1.030 |
Rmerge | 0.075 | 0.052 | 2.211 |
Rmeas | 0.081 | 0.057 | 2.405 |
Total number of observations | 1070566 | ||
Number of reflections | 150272 | 6036 | 24539 |
<I/σ(I)> | 10.69 | 36.91 | 0.84 |
Completeness [%] | 99.0 | 0.99 | 0.952 |
Redundancy | 6.756 | 6.77 | 6.03 |
CC(1/2) | 0.998 | 0.996 | 0.350 |
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 |