6S5J

Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-Ethyl-2,3,4,9-tetrahydro-1H-beta-carboline

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	2015-11-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92821
Spacegroup name	C 1 2 1
Unit cell lengths	77.333, 79.349, 62.393
Unit cell angles	90.00, 92.20, 90.00

Refinement procedure

Resolution	42.010 - 2.420
R-factor	0.2209
Rwork	0.218
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fp9
RMSD bond length	0.009
RMSD bond angle	1.808
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]	42.010	2.510
High resolution limit [Å]	2.420	2.420
Rmerge	0.050	0.430
Rpim	0.030	0.260
Number of reflections	14317	1476
<I/σ(I)>	17.2	3.5
Completeness [%]	99.3	99.3
Redundancy	6.8	7.1
CC(1/2)	1.000	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1 M Tris-HCl pH 8.0; 0.3 M NH4Cl; 20% PEG 6K