7T5I

Crystal Structure of Strictosidine Synthase in complex with R-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	2017-06-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	150.305, 150.305, 121.562
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.940
R-factor	0.16955
Rwork	0.167
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fp8
RMSD bond length	0.007
RMSD bond angle	1.599
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]	2.940	2.940
Rmerge	0.093	0.602
Rmeas	0.098	0.632
Rpim	0.029
Number of reflections	21817	1626
<I/σ(I)>	20	5.5
Completeness [%]	99.9	99.9
Redundancy	6.2	5.5
CC(1/2)	0.996	0.639

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 R-IPA (2-(1H-indol-3-yl) propan-1-amine),