4QJE
1.85 Angstrom resolution crystal structure of apo betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) with BME-free sulfinic acid form of Cys289
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 | 2014-04-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 218.665, 102.929, 118.074 |
| Unit cell angles | 90.00, 101.42, 90.00 |
Refinement procedure
| Resolution | 29.830 - 1.850 |
| R-factor | 0.151 |
| Rwork | 0.150 |
| R-free | 0.17537 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4NI4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.537 |
| 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 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.099 | 0.634 |
| Number of reflections | 217702 | |
| <I/σ(I)> | 15.92 | 2.3 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 3.8 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, crystallization conditions: PACT Suite (C5): 0.1 M PCB buffer, pH 8.0, 25% w/v PEG1500, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
