9V60

Crystal structure of myrcene synthase

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	2024-07-31
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	124.826, 124.826, 193.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.200 - 2.610
R-factor	0.2257
Rwork	0.225
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.660
High resolution limit [Å]	2.610	7.080	2.610
Rmerge	0.212	0.047	1.724
Rmeas	0.218	0.048	1.782
Rpim	0.050	0.011	0.446
Total number of observations	1000170
Number of reflections	53747	2889	2659
<I/σ(I)>	2.9
Completeness [%]	100.0	99.6	100
Redundancy	18.6	19.2	15.4
CC(1/2)	0.995	1.000	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.01 M Magnesium chloride hexahydrate, 0.05 M MES monohydrate pH 5.6, 1.8 M Lithium sulfate monohydrate