6S5U

Strictosidine Synthase from Ophiorrhiza pumila in complex with N-[2-(1H-Indol-3-yl)ethyl]-3-methyl-1-butanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-05-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 31
Unit cell lengths	125.747, 125.747, 117.081
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.900 - 2.030
R-factor	0.313
Rwork	0.312
R-free	0.33380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fp9
RMSD bond length	0.007
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.900	2.060
High resolution limit [Å]	2.030	2.030
Rmerge	0.190	0.670
Rpim	0.120	0.440
Number of reflections	133410	6658
<I/σ(I)>	6.8	2.9
Completeness [%]	99.7
Redundancy	5.1
CC(1/2)	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	20% PEG 6000; 0.3 M MH4Cl; 0.1M Tris-HCl pH 8.0