8C71
Pyrrolidine fragment 5b bound to endothiapepsin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.610, 73.770, 53.450 |
Unit cell angles | 90.00, 110.16, 90.00 |
Refinement procedure
Resolution | 41.490 - 1.100 |
R-factor | 0.1237 |
Rwork | 0.122 |
R-free | 0.14540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.193 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PARROT |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.490 | 1.200 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmeas | 0.044 | |
Number of reflections | 122005 | 18653 |
<I/σ(I)> | 18.24 | |
Completeness [%] | 90.7 | |
Redundancy | 5.73 | |
CC(1/2) | 1.000 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1 M sodium acetate pH 4.5, 0.1 M ammonium acetate, 24 - 30 % PEG4000 |