5RCA
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G08b
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 | 45.131, 72.994, 52.411 |
Unit cell angles | 90.00, 109.18, 90.00 |
Refinement procedure
Resolution | 42.660 - 1.040 |
R-factor | 0.1579 |
Rwork | 0.157 |
R-free | 0.15794 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 1.912 |
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] | 42.660 | 50.000 | 1.110 |
High resolution limit [Å] | 1.040 | 3.130 | 1.040 |
Rmerge | 0.065 | 0.037 | 1.656 |
Rmeas | 0.071 | 0.041 | 1.803 |
Total number of observations | 1001656 | ||
Number of reflections | 142595 | 5725 | 23308 |
<I/σ(I)> | 11.67 | 43.48 | 0.85 |
Completeness [%] | 99.1 | 0.989 | 0.954 |
Redundancy | 6.674 | 6.59 | 6.18 |
CC(1/2) | 0.999 | 0.998 | 0.372 |
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 |