5EMH

Crystal structure of Iridoid Synthase from Cantharanthus roseus in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-23
Detector	MAR CCD 165 mm
Wavelength(s)	0.979470
Spacegroup name	P 43 21 2
Unit cell lengths	66.861, 66.861, 173.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.678 - 2.100
R-factor	0.184
Rwork	0.182
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6f
RMSD bond length	0.002
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.280	47.280	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.119	0.023	0.792
Rpim	0.036	0.008	0.235
Total number of observations	281155	3681	22930
Number of reflections	23849
<I/σ(I)>	21.1	68.8	4
Completeness [%]	100.0	99.5	100
Redundancy	11.8	9.3	12
CC(1/2)	0.999	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	PEG 4000, Trisodium citrate, MPD