5FI5

HETEROYOHIMBINE SYNTHASE THAS1 FROM CATHARANTHUS ROSEUS - APO FORM

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	2014-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	88.930, 88.930, 188.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.270 - 2.250
R-factor	0.2055
Rwork	0.203
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fi3
RMSD bond length	0.011
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.270	71.270	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.123	0.034	1.959
Rpim	0.038	0.011	0.600
Total number of observations	463108	5173	33490
Number of reflections	41188
<I/σ(I)>	14	66.4	1.4
Completeness [%]	99.0	99.4	97.8
Redundancy	11.2	9.6	11.3
CC(1/2)	0.999	0.999	0.523

Crystallization Conditions

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