8T87
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 1
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 | 2023-02-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.787, 74.082, 71.424 |
Unit cell angles | 90.00, 91.28, 90.00 |
Refinement procedure
Resolution | 38.730 - 1.620 |
R-factor | 0.1889 |
Rwork | 0.187 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.135 |
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] | 46.780 | 1.650 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.058 | 1.180 |
Rmeas | 0.063 | 1.296 |
Rpim | 0.026 | 0.528 |
Total number of observations | 359349 | 15655 |
Number of reflections | 60409 | 2673 |
<I/σ(I)> | 12.9 | 1.4 |
Completeness [%] | 98.4 | |
Redundancy | 5.9 | 5.9 |
CC(1/2) | 0.999 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289.15 | 0.2 ul 15.2 mg/ml FphE (9 mM HEPES pH 7.5, 87 mM NaCl, 13% DMSO) mixed with 0.2 ul of reservoir solution. Sitting drop reservoir contained 25 ul of 0.18 M Magnesium chloride, 0.1 M Tris pH 7.5, 22.5 % w/v Polyethylene glycol monomethyl ether 2000. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir. |