5DCU

Iridoid synthase from Catharanthus roseus - ternary complex with NADP+ and triethylene glycol carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9000
Spacegroup name	C 2 2 21
Unit cell lengths	92.030, 96.110, 172.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.320 - 1.400
R-factor	0.1561
Rwork	0.155
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6g
RMSD bond length	0.013
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.320	86.320	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.069	0.033	1.447
Rpim	0.025	0.013	0.532
Total number of observations	1249645	13716	90645
Number of reflections	149766
<I/σ(I)>	16.1	51.3	1.5
Completeness [%]	100.0	99.8	99.9
Redundancy	8.3	7.5	8.3
CC(1/2)	0.999	0.998	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293