6WKJ

Crystal structure of pentalenene synthase mutant F76H complexed with 12,13-difluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 63
Unit cell lengths	182.026, 182.026, 56.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.985 - 2.300
R-factor	0.2132
Rwork	0.211
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.004
RMSD bond angle	0.605
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.109	1.500
Number of reflections	47794	6918
<I/σ(I)>	20	2.3
Completeness [%]	99.8	100
Redundancy	19.9	20.3
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.8-1.2 M sodium tartrate, 100 mM Tris, and 5 mM DTT