8SBQ
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, fluorophosphonate JB101 bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-12-01 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.936, 74.574, 73.862 |
Unit cell angles | 90.00, 91.53, 90.00 |
Refinement procedure
Resolution | 40.090 - 1.500 |
R-factor | 0.1672 |
Rwork | 0.166 |
R-free | 0.18910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.914 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.8) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.700 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.144 | 1.190 |
Rmeas | 0.150 | 1.262 |
Rpim | 0.041 | 0.406 |
Total number of observations | 1076479 | 30839 |
Number of reflections | 81242 | 3577 |
<I/σ(I)> | 8 | 1.2 |
Completeness [%] | 99.4 | |
Redundancy | 13.3 | 8.6 |
CC(1/2) | 0.997 | 0.643 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289.15 | 20uL 25.0 mg/ml FphE (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 3uL fluorophosphonate molecule (10mM in DMSO) and incubated at 4C overnight. 0.2 ul 21.7 mg/ml FphE-fluorophosphonate were mixed with 0.2 ul of reservoir solution. Sitting drop reservoir contained 25 ul of 180mM Magnesium chloride hexahydrate, 100mM Tris pH 8.0, 22.5% PEG 2000 MME. Crystal appeared within a day at 16C and grew until day 3. It was frozen in a solution of ~25% glycerol, 75% reservoir. |