9C7K

Crystal structure of pentalenene synthase variant F76A with PEG molecule in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	182.417, 182.417, 56.306
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.980 - 2.500
R-factor	0.2122
Rwork	0.211
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.394
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.098	1.280
Number of reflections	37349	4171
<I/σ(I)>	20	2.6
Completeness [%]	99.8	100
Redundancy	20.6	21.4
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	100 mM HEPES, pH 7.5, containing 2 M ammonium sulfate and 2% PEG400