5DBG

Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+

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	92.124, 95.583, 173.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.950
R-factor	0.1795
Rwork	0.177
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6f
RMSD bond length	0.018
RMSD bond angle	1.916
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.105	0.062	0.499
Rmeas	0.121	0.072	0.588
Rpim	0.059	0.035	0.304
Total number of observations	212900
Number of reflections	54153
<I/σ(I)>	9.6
Completeness [%]	96.5	95.6	93.7
Redundancy	3.9	3.8	3.1
CC(1/2)		0.993	0.785

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