6ZEA

Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	44.440, 71.420, 109.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.470 - 1.540
R-factor	0.1839
Rwork	0.182
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s5m
RMSD bond length	0.023
RMSD bond angle	2.157
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.470	1.580
High resolution limit [Å]	1.540	1.540
Rmerge	0.050	1.100
Rpim	0.030	0.700
Number of reflections	51780	3756
<I/σ(I)>	14.1	1.4
Completeness [%]	99.0
Redundancy	6.4
CC(1/2)	1.000	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M sodium chloride, HEPES pH 7.0, 20% PEG 6000 (w/v)