6WKI

Crystal structure of pentalenene synthase mutant F76H

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	181.543, 181.543, 56.471
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.970 - 2.350
R-factor	0.2208
Rwork	0.220
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.002
RMSD bond angle	0.418
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	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.111	1.790
Number of reflections	44617	6448
<I/σ(I)>	23.5	2
Completeness [%]	99.8	100
Redundancy	20.4	20.5
CC(1/2)	1.000	0.708

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