6WSA
Crystal structure of a betaine aldehyde dehydrogenase from Burkholderia pseudomallei without cofactor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-02-13 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97872 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 107.860, 107.860, 233.530 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.510 - 2.050 |
R-factor | 0.1424 |
Rwork | 0.140 |
R-free | 0.17290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wox |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17.1.3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.510 | 49.510 | 2.100 |
High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
Rmerge | 0.094 | 0.034 | 0.508 |
Rmeas | 0.101 | 0.037 | 0.548 |
Total number of observations | 362438 | ||
Number of reflections | 51154 | 688 | 3702 |
<I/σ(I)> | 12.86 | 26.32 | 3.5 |
Completeness [%] | 99.9 | 97.6 | 99.9 |
Redundancy | 7.085 | 5.808 | 7.28 |
CC(1/2) | 0.998 | 0.998 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | BupsA.00020.b.AE1.PS38619 at 34.72 mg/mL against JCSG+ screen condition F7: 0.8 M succinate pH 7.0 supplemented with 20% ethylene glycol as cryo-protectant, unique puck ID gfm8-1, crystal tracking ID 314025f7 |