5DF1

Iridoid synthase from Catharanthus roseus - ternary complex with NADP+ and geranic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	91.940, 95.470, 172.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.220 - 1.750
R-factor	0.1882
Rwork	0.187
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dcu
RMSD bond length	0.010
RMSD bond angle	1.371
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.220	66.220	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.115	0.059	1.681
Rpim	0.050	0.027	0.702
Total number of observations	492160	5530	36500
Number of reflections	76022
<I/σ(I)>	9.7	31	1.2
Completeness [%]	99.6	99.8	98.1
Redundancy	6.5	5.8	6.6
CC(1/2)	0.995	0.995	0.543

Crystallization Conditions

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