6C49
Crystal Structure of Alcohol Dehydrogenase from Acinetobacter baumannii
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-24 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 63.440, 89.570, 133.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.785 - 1.850 |
R-factor | 0.1668 |
Rwork | 0.164 |
R-free | 0.20290 |
Structure solution method | SAD |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.785 | 44.785 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.055 | 0.021 | 0.576 |
Rmeas | 0.057 | 0.022 | 0.625 |
Total number of observations | 336834 | ||
Number of reflections | 32531 | 423 | 2245 |
<I/σ(I)> | 29.41 | 110.05 | 3.32 |
Completeness [%] | 98.9 | 98.4 | 93.7 |
Redundancy | 10.354 | 12.26 | 6.412 |
CC(1/2) | 1.000 | 1.000 | 0.880 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 22.95 mg/mL AcbaB.10611.a.B1.PW38387. For native data crystals: 1:1 protein to JCSG+(g11) (0.1 M Bis-Tris/HCl, pH 5.5, 2 M ammonium sulfate), cryoprotection: 25% ethylene glycol, tray 296679g11, puck esb5-1. For anomalous data crystals, 1:1 protein to Morpheus(g3) (10% w/v PEG4000, 20% v/v glycerol, 0.1 M MES/imidazole, pH 6.5, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium), crystal then soaked in same condition + 5% ethylene glycol + 0.25 M sodium iodide for 5 minutes, tray 296680g3, puck esb5-2. |