6WCX
FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, substrate bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-20 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.954 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 86.957, 86.957, 454.712 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.190 - 2.890 |
R-factor | 0.2271 |
Rwork | 0.225 |
R-free | 0.26060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6vh9 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18rc1-3769) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.190 | 49.190 | 3.070 |
High resolution limit [Å] | 2.890 | 8.680 | 2.890 |
Rmerge | 0.223 | 0.107 | 1.137 |
Rmeas | 0.235 | 0.112 | 1.213 |
Rpim | 0.069 | 0.029 | 0.380 |
Total number of observations | 15977 | 26252 | |
Number of reflections | 23922 | 1082 | 3641 |
<I/σ(I)> | 7.7 | 26.8 | 1.6 |
Completeness [%] | 99.4 | 99.5 | 97.4 |
Redundancy | 9.1 | 14.8 | 7.2 |
CC(1/2) | 0.988 | 0.995 | 0.524 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289.15 | 0.4 uL ~8.0 mg/mL FphF (10 mM HEPES pH 7.5, 10 mM NaCl) were mixed with 0.07 uL ligand solution (~0.5 mM 4-Methylumbelliferyl heptanoate in 100% DMSO) and 0.4 uL of reservoir solution. Sitting drop reservoir contained 50 uL of 0.8 M Sodium formate, 0.1 M Tris pH 7.5, 10 % w/v PEG 8000 and 10 % w/v PEG 1000. Crystals were soaked for ~15 seconds in 75% reservoir solution and 25% glycerol prior to freezing in liquid nitrogen |