5DBI

Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+ and 10-oxogeranial

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	92.056, 94.629, 172.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.1658
Rwork	0.163
R-free	0.20989
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6f
RMSD bond length	0.015
RMSD bond angle	1.763
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	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.048	0.030	0.329
Rmeas	0.055	0.034	0.375
Rpim	0.026	0.017	0.179
Total number of observations	161798
Number of reflections	41981
<I/σ(I)>	10.4
Completeness [%]	99.7	99.5	98.3
Redundancy	4.2	4	4.1
CC(1/2)		0.998	0.929

Crystallization Conditions

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