8B1V

Dihydroprecondylocarpine acetate synthase 2 from Tabernanthe iboga

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	72.888, 79.624, 130.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 1.882
R-factor	0.2029
Rwork	0.202
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fi3
RMSD bond length	0.004
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19rc6_4061)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.810	1.949
High resolution limit [Å]	1.882	1.882
Number of reflections	62174	5895
<I/σ(I)>	14.05
Completeness [%]	99.5
Redundancy	13
CC(1/2)	0.999	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	17% w/v PEG 3350, 200 mM ammonium chloride and 0.75 mM angryline