7ZRN

Crystal structure of 10-epi-cubebol synthase from Sorangium cellulosum (ScCubS) in complex with Pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.916
Spacegroup name	P 21 21 21
Unit cell lengths	74.315, 89.644, 100.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.920 - 1.820
R-factor	0.1758
Rwork	0.175
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.004
RMSD bond angle	0.779
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.920	1.885
High resolution limit [Å]	1.820	1.820
Rmerge	0.115	1.384
Rmeas	0.126
Rpim	0.050	0.668
Number of reflections	60876	5964
<I/σ(I)>	9.36	1.08
Completeness [%]	99.9	99.72
Redundancy	6.2	5.2
CC(1/2)	0.998	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1 M Imidazole, MES monohydrate acid pH 6.5, 0.03 M of each divalent cation, and 30% precipitant mix 2 40% v/v Ethylene glycol; 20% w/v PEG 8000