5RC5
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F06b
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 | 45.234, 73.008, 52.296 |
Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
Resolution | 42.760 - 1.030 |
R-factor | 0.1662 |
Rwork | 0.165 |
R-free | 0.16618 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 1.836 |
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] | 42.760 | 50.000 | 1.320 |
High resolution limit [Å] | 1.030 | 3.710 | 1.240 |
Rmerge | 0.082 | 0.057 | 0.801 |
Rmeas | 0.089 | 0.062 | 0.869 |
Total number of observations | 600546 | ||
Number of reflections | 149455 | 3427 | 13379 |
<I/σ(I)> | 12.4 | 31.39 | 2.21 |
Completeness [%] | 98.5 | 0.989 | 0.92 |
Redundancy | 6.768 | 6.39 | 6.04 |
CC(1/2) | 0.998 | 0.997 | 0.771 |
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 |