5SAS
Endothiapepsin in complex with compound FU290-2
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 | 45.300, 73.060, 52.640 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.170 |
R-factor | 0.1405 |
Rwork | 0.140 |
R-free | 0.15610 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 0.989 |
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] | 42.720 | 42.720 | 1.240 |
High resolution limit [Å] | 1.170 | 3.490 | 1.170 |
Rmerge | 0.069 | 0.029 | 1.407 |
Rmeas | 0.080 | 0.033 | 1.645 |
Total number of observations | 401189 | ||
Number of reflections | 107431 | 4116 | 16775 |
<I/σ(I)> | 9.62 | 40.75 | 0.75 |
Completeness [%] | 98.0 | 98.4 | 95.1 |
Redundancy | 3.734 | 3.775 | 3.681 |
CC(1/2) | 0.999 | 0.998 | 0.366 |
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 |