5H82

HETEROYOHIMBINE SYNTHASE THAS2 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	2014-08-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	72.360, 88.080, 121.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.690 - 2.050
R-factor	0.1882
Rwork	0.186
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h81
RMSD bond length	0.012
RMSD bond angle	1.488
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.690	60.690	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.140	0.035	1.882
Rpim	0.033	0.009	0.439
Total number of observations	928074	11093	68460
Number of reflections	49345
<I/σ(I)>	17	69.5	1.9
Completeness [%]	99.9	99.6	99.9
Redundancy	18.8	17.4	19.2
CC(1/2)	0.999	1.000	0.639

Crystallization Conditions

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