5SAM
Endothiapepsin in complex with compound FU5-3
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 | 45.340, 73.270, 52.970 |
Unit cell angles | 90.00, 109.76, 90.00 |
Refinement procedure
Resolution | 42.670 - 1.200 |
R-factor | 0.1389 |
Rwork | 0.138 |
R-free | 0.16360 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.997 |
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] | 42.670 | 42.670 | 1.270 |
High resolution limit [Å] | 1.200 | 3.590 | 1.200 |
Rmerge | 0.066 | 0.019 | 1.150 |
Rmeas | 0.078 | 0.022 | 1.368 |
Total number of observations | 338920 | ||
Number of reflections | 99863 | 3840 | 15903 |
<I/σ(I)> | 10.77 | 55.96 | 0.94 |
Completeness [%] | 98.0 | 98.1 | 97 |
Redundancy | 3.394 | 3.42 | 3.361 |
CC(1/2) | 0.999 | 0.999 | 0.388 |
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 |