5EZ4
2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified 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 | 2015-06-29 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 225.026, 102.158, 118.330 |
Unit cell angles | 90.00, 104.85, 90.00 |
Refinement procedure
Resolution | 29.690 - 2.110 |
R-factor | 0.14281 |
Rwork | 0.141 |
R-free | 0.17474 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mpb |
RMSD bond length | 0.011 |
RMSD bond angle | 1.545 |
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 | 2.150 |
High resolution limit [Å] | 2.110 | 2.110 |
Rmerge | 0.136 | 0.496 |
Number of reflections | 154078 | |
<I/σ(I)> | 9.92 | 2.06 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 3.5 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | Potein: 6 mg/ml, 10 mM Tris-HCl, pH 8.3, 500 mM NaCl, 5 mM BME, 5mM NAD+. Crystallization: Classics II D3: 100 mM HEPES, pH 7.0, 30%(v/v) Jeffamine ED-2001. Cryo: crystallization condition |