4NEA
1.90 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) 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 | 2013-10-14 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.728, 142.073, 163.112 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.850 - 1.900 |
R-factor | 0.14204 |
Rwork | 0.140 |
R-free | 0.18800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mpb |
RMSD bond length | 0.014 |
RMSD bond angle | 1.698 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.082 | 0.446 |
Number of reflections | 155760 | |
<I/σ(I)> | 22.7 | 4.6 |
Completeness [%] | 97.9 | 100 |
Redundancy | 7.2 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 295 | 7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, 2 mM NAD+, crystallization condition: JCSG+ Suite #G9 (0.1 M potassium thiocyonate, 30% w/v PEG2000 MME), VAPOR DIFFUSION, SITTING DROP, temperature 295K |