5SAO
Endothiapepsin in complex with compound FU58-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.310, 72.910, 52.620 |
Unit cell angles | 90.00, 109.78, 90.00 |
Refinement procedure
Resolution | 42.640 - 1.000 |
R-factor | 0.1315 |
Rwork | 0.131 |
R-free | 0.14580 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.005 |
RMSD bond angle | 0.915 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.640 | 42.640 | 1.060 |
High resolution limit [Å] | 1.000 | 2.990 | 1.000 |
Rmerge | 0.040 | 0.022 | 1.013 |
Rmeas | 0.047 | 0.026 | 1.179 |
Total number of observations | 611157 | ||
Number of reflections | 158879 | 6404 | 21847 |
<I/σ(I)> | 13.59 | 54.19 | 1.05 |
Completeness [%] | 91.6 | 97 | 78 |
Redundancy | 3.847 | 3.848 | 3.689 |
CC(1/2) | 0.999 | 0.999 | 0.582 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M NaAc pH 4.6, 0.1 M NH4Ac pH 7.0, 27% (w/v) PEG 4000, 1.5µL protein + 1.5µL reservoir + 0.1µL seeds |