8TWW
Crystal structure of nitrile synthase AetD with substrate bound and cofactor fully assembled
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-23 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.980, 88.131, 102.806 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.980 - 2.000 |
R-factor | 0.1958 |
Rwork | 0.195 |
R-free | 0.21830 |
Structure solution method | SAD |
RMSD bond length | 0.002 |
RMSD bond angle | 0.603 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.130 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 40402 | 6430 |
<I/σ(I)> | 13.19 | 4.2 |
Completeness [%] | 98.7 | |
Redundancy | 9 | |
CC(1/2) | 0.997 | 0.937 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 250 mM ammonium sulfate, 20% w/v PEG 3350 |