6S5Q

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	120
Detector technology	PIXEL
Collection date	2016-01-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	76.085, 78.435, 61.840
Unit cell angles	90.00, 92.47, 90.00

Refinement procedure

Resolution	41.580 - 2.010
R-factor	0.2148
Rwork	0.212
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fp9
RMSD bond length	0.007
RMSD bond angle	1.533
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]	41.580	2.040
High resolution limit [Å]	2.010	2.010
Rmerge	0.050	0.610
Rpim	0.040	0.510
Number of reflections	24041	1789
<I/σ(I)>	7.8	2.1
Completeness [%]	99.2
Redundancy	4
CC(1/2)	1.000	0.900

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