8H6U

Class I sesquiterpene synthase BCBOT2 (complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	112.544, 112.544, 253.567
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.270 - 2.780
R-factor	0.217
Rwork	0.215
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8h6q
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.390	2.880
High resolution limit [Å]	2.780	2.780
Rmerge	0.193	0.485
Number of reflections	47729	4609
<I/σ(I)>	11.5
Completeness [%]	100.0
Redundancy	19.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	18% w/v PEG 3350, 200 mM sodium thiocyanate