6N5V

Crystal Structure of Strictosidine in complex with 1H-indole-4-ethanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979150
Spacegroup name	H 3
Unit cell lengths	150.400, 150.400, 122.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.600 - 2.549
R-factor	0.2083
Rwork	0.207
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v91
RMSD bond length	0.010
RMSD bond angle	1.163
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180126)
Data scaling software	XDS (VERSION Jan 26, 2018 BUILT=20180126)
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.600	2.700
High resolution limit [Å]	2.549	2.550
Rmerge	0.060	0.710
Rmeas	0.064	0.839
Number of reflections	64264	10128
<I/σ(I)>	9.3	1.5
Completeness [%]	95.2	93.4
Redundancy	2.23	2.27
CC(1/2)	0.996	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	300	0.8 M potassium sodium tartrate tetrahydrate and 0.1 M HEPES, pH 7.4, 5 mg/mL strictosidine synthase, 3 mM 4-IEA (1H-indole-4-ethanamine)