6WKE

Crystal structure of pentalenene synthase mutant F76Y

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)	0.9774
Spacegroup name	P 63
Unit cell lengths	181.781, 181.781, 56.389
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.965 - 2.400
R-factor	0.1996
Rwork	0.198
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.003
RMSD bond angle	0.513
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	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.128	1.520
Number of reflections	41985	6084
<I/σ(I)>	21.6	2.4
Completeness [%]	99.8	100
Redundancy	20.3	21.1
CC(1/2)	0.990	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	0.8-1.2 M sodium tartrate, 100 mM Tris, and 5 mM DTT