8W0K
Minimal PutA proline dehydrogenase domain (design #2) complexed with 1-hydroxyethane-1-sulfonate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 48.872, 55.060, 76.077 |
Unit cell angles | 104.18, 100.25, 108.26 |
Refinement procedure
Resolution | 49.500 - 1.420 |
R-factor | 0.1716 |
Rwork | 0.171 |
R-free | 0.19280 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 0.959 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.21rc1_5156: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.500 | 1.440 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.043 | 0.520 |
Rmeas | 0.050 | 0.604 |
Rpim | 0.026 | 0.307 |
Total number of observations | 14268 | |
Number of reflections | 226093 | 3812 |
<I/σ(I)> | 14.6 | 1.9 |
Completeness [%] | 88.7 | |
Redundancy | 3.7 | 3.7 |
CC(1/2) | 0.998 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 0.2 M sodium formate and 20% (w/v) PEG 3350. Enzyme solution contained 20 mM 1-hydroxyethane-1-sulfonate. Crystal was soaked in cryobuffer containing 20% PEG 200 and 20 mM 1-hydroxyethane-1-sulfonate |