6WKH

Crystal structure of pentalenene synthase mutant F76W 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	185.019, 185.019, 56.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.886 - 2.550
R-factor	0.2269
Rwork	0.225
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.002
RMSD bond angle	0.396
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	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.137	1.670
Number of reflections	36655	5340
<I/σ(I)>	15.9	2.1
Completeness [%]	99.8	100
Redundancy	19.8	20.2
CC(1/2)	0.990

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