8AVR
Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of sulfate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-12-15 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9119 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.740, 36.580, 106.150 |
Unit cell angles | 90.00, 95.98, 90.00 |
Refinement procedure
Resolution | 36.198 - 1.130 |
Rwork | 0.182 |
R-free | 0.20900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2n8o |
RMSD bond length | 0.009 |
RMSD bond angle | 1.404 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.200 | 1.150 |
High resolution limit [Å] | 1.130 | 1.130 |
Number of reflections | 89417 | 1958 |
<I/σ(I)> | 9.7 | 1.4 |
Completeness [%] | 86.0 | 38.7 |
Redundancy | 3 | 1.2 |
CC(1/2) | 0.995 | 0.787 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 292 | A racemic mixture of L-Aureocin A53 and D-Aureocin A53 at 40 mg/mL concentration was mixed 1:1 with 0.2 M ammonium sulphate, 0.1 M sodium acetate and 24.5% PEG 4000 v/v precipitant condition, pH 5.6 in a 1 microlitre sitting drop. Crystals were submerged in 20% PEG 400 in the precipitant solution as cryoprotectant and flash frozen in liquid nitrogen during harvesting. |