8H72

Class I sesquiterpene synthase DbPROS (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	2021-10-26
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	39.844, 88.421, 201.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.560 - 2.090
R-factor	0.1814
Rwork	0.179
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold 2 prediction
RMSD bond length	0.007
RMSD bond angle	0.807
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]	53.560	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.135	0.475
Number of reflections	43108	3154
<I/σ(I)>	10.8
Completeness [%]	99.4
Redundancy	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	23% w/v PEG 3350, 0.1 M Bistris propane, 200 mM Sodium fluoride, pH 6.5