8WKL

Rauvolfia serpentina strictosidine synthase (RsSTR) in complex with a non-reactive tryptamine substitute crystallized in P1211 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-12-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 1 21 1
Unit cell lengths	88.490, 82.640, 171.840
Unit cell angles	90.00, 98.52, 90.00

Refinement procedure

Resolution	26.429 - 2.670
Rwork	0.196
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	0.991
Data reduction software	MOSFLM (7.4.0)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.429	2.730
High resolution limit [Å]	2.670	2.670
Rmerge	0.108	0.661
Rmeas	0.121	0.739
Rpim	0.054	0.326
Total number of observations		22196
Number of reflections	69947	4456
<I/σ(I)>	11.2	2.5
Completeness [%]	99.9
Redundancy	4.9	5
CC(1/2)	0.996	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Sodium chloride, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350