5H83

HETEROYOHIMBINE SYNTHASE HYS FROM CATHARANTHUS ROSEUS - APO FORM

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 PILATUS3 6M
Wavelength(s)	0.9200
Spacegroup name	I 4
Unit cell lengths	188.630, 188.630, 58.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.320 - 2.250
R-factor	0.192
Rwork	0.190
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fi3
RMSD bond length	0.010
RMSD bond angle	1.416
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.320	48.320	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.140	0.030	1.366
Rpim	0.068	0.015	0.664
Total number of observations	251519	2786	17584
Number of reflections	49387
<I/σ(I)>	9.1	40.9	1.1
Completeness [%]	99.7	99.1	97.8
Redundancy	5.1	4.6	5
CC(1/2)	0.996	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	NULL