5DCY

Iridoid synthase G150A mutant from Catharanthus roseus - binary complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9173
Spacegroup name	C 2 2 21
Unit cell lengths	92.120, 95.900, 172.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.890 - 1.450
R-factor	0.1692
Rwork	0.168
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dcu
RMSD bond length	0.012
RMSD bond angle	1.513
Data scaling software	Aimless (0.5.9)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.890	41.890	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.107	0.042	1.592
Rpim	0.040	0.016	0.612
Total number of observations	1102473	12865	72300
Number of reflections	134019
<I/σ(I)>	11.4	37.1	1.3
Completeness [%]	99.7	99.5	97.1
Redundancy	8.2	7.8	7.6
CC(1/2)	0.998	0.999	0.522

Crystallization Conditions

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