9C7M

Crystal structure of pentalenene synthase variant F76A complexed with 12,13-difluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	180.530, 180.530, 55.861
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.800 - 2.650
R-factor	0.1997
Rwork	0.198
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.483
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.780
High resolution limit [Å]	2.650	2.650
Rmerge	0.111	1.920
Number of reflections	30519	4036
<I/σ(I)>	18.9	2.2
Completeness [%]	99.7	100
Redundancy	20.9	21.8
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	100 mM HEPES, pH 7.5, containing 2 M ammonium sulfate and 2% PEG400