8VJ3
Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (FAD 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 | 2023-12-09 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 84.007, 100.789, 123.938 |
Unit cell angles | 90.00, 96.09, 90.00 |
Refinement procedure
Resolution | 47.250 - 1.900 |
R-factor | 0.1583 |
Rwork | 0.157 |
R-free | 0.18280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.861 |
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] | 47.250 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.112 | 1.145 |
Rmeas | 0.121 | 1.241 |
Rpim | 0.046 | 0.473 |
Total number of observations | 1114981 | 80872 |
Number of reflections | 161437 | 11877 |
<I/σ(I)> | 11.5 | 1.8 |
Completeness [%] | 99.9 | |
Redundancy | 6.9 | 6.8 |
CC(1/2) | 0.998 | 0.717 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 291 | Berkeley C10: 100 mM Sodium acetate / Hydrochloric acid pH 4.5, 100 mM Ammonium phosphate dibasic, 20% (w/v) PEG 3350, 5% (v/v) 2-Propanol, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. 5mM FAD soak for 4 hours. 3 of the 4 subunits have disordered FAD in the nicotinamide ring so they appear as ADP. Plate 13676 well C10 drop 1. Puck: PSL-0803, Cryo: 30% PEG3350 + 70% crystallant. |