5SAR
Endothiapepsin in complex with compound FU290-1
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 | 45.230, 73.150, 52.770 |
Unit cell angles | 90.00, 109.53, 90.00 |
Refinement procedure
Resolution | 41.130 - 0.980 |
R-factor | 0.1638 |
Rwork | 0.164 |
R-free | 0.17540 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.148 |
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] | 41.130 | 41.130 | 1.040 |
High resolution limit [Å] | 0.980 | 2.930 | 0.980 |
Rmerge | 0.116 | 0.093 | 1.043 |
Rmeas | 0.135 | 0.109 | 1.217 |
Total number of observations | 667615 | ||
Number of reflections | 175062 | 6839 | 27163 |
<I/σ(I)> | 5.47 | 14.45 | 0.75 |
Completeness [%] | 94.4 | 96.9 | 90.9 |
Redundancy | 3.814 | 3.83 | 3.63 |
CC(1/2) | 0.987 | 0.978 | 0.466 |
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 |