4NU9
2.30 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-free 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 | 2013-11-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 106.639, 118.427, 88.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.870 - 2.300 |
R-factor | 0.16215 |
Rwork | 0.159 |
R-free | 0.21538 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mpb |
RMSD bond length | 0.014 |
RMSD bond angle | 1.705 |
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 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.107 | 0.501 |
Number of reflections | 48647 | |
<I/σ(I)> | 18.37 | 4.4 |
Completeness [%] | 96.9 | 100 |
Redundancy | 7.3 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, crystallized using the JCSG+ Suite (D6: 0.2 M magnesium chloride, 0.1 M Tris, pH 8.5, 20% w/v PEG8000), VAPOR DIFFUSION, SITTING DROP, temperature 295K |