4ZXU
2.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/P449M double mutant from Staphylococcus aureus in complex with NAD+ and BME-free Cys289
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-01 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.998, 168.999, 144.467 |
| Unit cell angles | 90.00, 104.51, 90.00 |
Refinement procedure
| Resolution | 29.890 - 2.850 |
| R-factor | 0.16666 |
| Rwork | 0.164 |
| R-free | 0.21253 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mpb |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.615 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.900 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.117 | 0.683 |
| Number of reflections | 96507 | |
| <I/σ(I)> | 11.9 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | Crystallization: The Classics II Suite G5: 0.2 M Lithium sulfate, 0.1 M Tris pH 8.5, 25% (w/v) PEG 3350. Protein: 5 mg/ml in 10 mM Tris-HCl pH 8.3, 500 mM NaCl, 0.5 mM TCEP, 5 mM NAD+. Cryo: crystallization condition |
