8TWT
Crystal structure of nitrile synthase AetD with substrate bound and cofactor partially assembled
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.916, 86.089, 101.779 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.640 - 2.300 |
R-factor | 0.186 |
Rwork | 0.184 |
R-free | 0.21670 |
Structure solution method | SAD |
RMSD bond length | 0.005 |
RMSD bond angle | 0.799 |
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 | 2.440 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 25947 | 3958 |
<I/σ(I)> | 15.6 | 4 |
Completeness [%] | 97.8 | |
Redundancy | 12.2 | |
CC(1/2) | 0.998 | 0.927 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 100 mM MES monohydrate pH 6.0, 20% w/v PEG 4000, 110 mM malonic acid, 15 mM ammonium citrate tribasic, 7.2 mM succinic acid, 18 mM DL-malic acid, 24 mM sodium acetate trihydrate, 30 mM sodium formate, 9.6 mM ammonium tartrate dibasic |