5FI3

HETEROYOHIMBINE SYNTHASE THAS1 FROM CATHARANTHUS ROSEUS - COMPLEX WITH NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.900
Spacegroup name	P 21 21 2
Unit cell lengths	102.410, 112.310, 57.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.040 - 1.050
R-factor	0.124
Rwork	0.123
R-free	0.14340
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.643
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	SHELX
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.040	40.040	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.059	0.047	1.290
Rpim	0.020	0.017	0.517
Total number of observations	2684244	30821	148862
Number of reflections	304642
<I/σ(I)>	15.4	48.7	1.4
Completeness [%]	99.7	99.8	96.9
Redundancy	8.8	8.3	6.8
CC(1/2)	0.999	0.997	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	NULL