8FTP

FphH, Staphylococcus aureus fluorophosphonate-binding serine hydrolases H, apo form

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	2022-04-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	85.149, 87.837, 164.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.850 - 1.370
R-factor	0.1537
Rwork	0.153
R-free	0.16430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.028
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]	49.090	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.063	1.539
Rmeas	0.066	1.600
Rpim	0.018	0.434
Total number of observations	1722894	81791
Number of reflections	129324	6219
<I/σ(I)>	18.9	1.9
Completeness [%]	99.8
Redundancy	13.3	13.2
CC(1/2)	0.999	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	0.15 ul 9.1 mg/ml FphH (10mM HEPES pH 7.6, 100mM NaCl) were mixed with 0.3 ul of reservoir solution. Sitting drop reservoir contained 200mM Calcium acetate hydrate, 100mM Tris pH 7.5, 10% w/v PEG 8000 and 10% w/v PEG 1000. Crystal appeared within a day at 16C and grew until day 12.5 when it was frozen in a solution of ~25% glycerol, 75% reservoir.