8UZI
Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (betaine bound)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-10-09 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 83.838, 101.108, 123.584 |
Unit cell angles | 90.00, 95.82, 90.00 |
Refinement procedure
Resolution | 47.250 - 2.050 |
R-factor | 0.166 |
Rwork | 0.164 |
R-free | 0.20450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.831 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.250 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.260 | 1.759 |
Rmeas | 0.281 | 1.894 |
Rpim | 0.107 | 0.698 |
Total number of observations | 884975 | 68841 |
Number of reflections | 128418 | 9493 |
<I/σ(I)> | 7.6 | 1.8 |
Completeness [%] | 99.9 | |
Redundancy | 6.9 | 7.3 |
CC(1/2) | 0.992 | 0.606 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | JCSG+ G8: 20% PEG 3350, 0.15 M DL-malic acid, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Plate: 13677, well G8 drop 1. Overnight soak with 100mM betaine in crystallant. Puck: PSL-0413, Cryo: 30% PEG3350 + 70% crystallant |