9KA1

Crystal structure of bicyclogermacrene synthase mutant I290V/I385C/V434C/L454C/V476W/L558I

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	2024-06-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	58.335, 90.939, 233.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.370 - 2.300
R-factor	0.2182
Rwork	0.217
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g4d
RMSD bond angle	5.187
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.370	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	53920	53844
<I/σ(I)>	9.57
Completeness [%]	95.5
Redundancy	6
CC(1/2)	0.972	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	15% PEG4000, 0.1M Na Citrate pH 5.4, 0.2M NaAC