6WKC

Crystal structure of pentalenene synthase complexed with Mg2+ ions

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	2018-09-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	60.659, 73.745, 81.224
Unit cell angles	90.00, 100.19, 90.00

Refinement procedure

Resolution	19.986 - 1.650
R-factor	0.1681
Rwork	0.167
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.005
RMSD bond angle	0.789
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	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.090	0.910
Number of reflections	83734	12092
<I/σ(I)>	14.9	2
Completeness [%]	98.9	98
Redundancy	6.8	6.7
CC(1/2)	0.990	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	8-14% PEG4000, 100 mM HEPES, 200 mM MgCl2, 15% ethylene glycol and 10% 2-propanol