5RC2
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E11b
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 | 45.230, 73.009, 52.512 |
Unit cell angles | 90.00, 108.95, 90.00 |
Refinement procedure
Resolution | 42.820 - 0.970 |
R-factor | 0.1541 |
Rwork | 0.154 |
R-free | 0.15408 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 2.257 |
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] | 42.820 | 50.000 | 1.030 |
High resolution limit [Å] | 0.970 | 2.900 | 0.970 |
Rmerge | 0.057 | 0.036 | 1.725 |
Rmeas | 0.061 | 0.039 | 1.957 |
Total number of observations | 1189329 | ||
Number of reflections | 176537 | 7112 | 26275 |
<I/σ(I)> | 13.06 | 46.68 | 0.71 |
Completeness [%] | 97.4 | 0.979 | 0.852 |
Redundancy | 6.392 | 6.49 | 3.8 |
CC(1/2) | 0.999 | 0.998 | 0.308 |
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 |