6WKD

Crystal structure of pentalenene synthase 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	2018-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9700
Spacegroup name	P 63
Unit cell lengths	182.467, 182.467, 56.212
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.971 - 2.200
R-factor	0.2015
Rwork	0.201
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.003
RMSD bond angle	0.530
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	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.110	1.720
Number of reflections	54634	7917
<I/σ(I)>	22.2	2.2
Completeness [%]	99.9	100
Redundancy	20.4	21
CC(1/2)	1.000	0.750

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