5DBF

Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-30
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	91.769, 94.887, 172.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1948
Rwork	0.192
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6f
RMSD bond length	0.014
RMSD bond angle	1.717
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.064	0.039	0.396
Rmeas	0.072	0.044	0.441
Rpim	0.032	0.020	0.191
Total number of observations	247973
Number of reflections	49651
<I/σ(I)>	18.1
Completeness [%]	97.6	97.8	91.1
Redundancy	5	4.6	5
CC(1/2)		0.997	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	Ammonium Acetate,Sodium Acetate trihydrate,Polyethylene Glycol 4000, Glycerol