7T5J

Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine)

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	2018-07-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	151.216, 151.216, 122.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.860
R-factor	0.17756
Rwork	0.175
R-free	0.22198
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fp8
RMSD bond length	0.005
RMSD bond angle	1.355
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.020
High resolution limit [Å]	2.860	2.860
Rmerge	0.122	0.628
Rmeas	0.136	0.698
Rpim	0.060	0.439
Number of reflections	22563	3456
<I/σ(I)>	8	2.4
Completeness [%]	93.8	98.6
Redundancy	5	5.2
CC(1/2)	0.993	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	0.8 M POTASSIUM SODIUM TARTRATE TETRAHYDRATE AND 0.1 M HEPES, PH 7.4, 5 MG/ML STRICTOSIDINE and 3 mM S-IPA (2-(1H-indol-3-yl) propan-1-amine)