5DCW

Iridoid synthase from Catharanthus roseus - ligand free structure

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	2014-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9000
Spacegroup name	H 3 2
Unit cell lengths	141.200, 141.200, 106.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.600 - 1.900
R-factor	0.1777
Rwork	0.176
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dcu
RMSD bond length	0.013
RMSD bond angle	1.533
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.600	70.600	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.124	0.022	0.986
Rpim	0.041	0.008	0.324
Total number of observations	325714	3556	23678
Number of reflections	32009
<I/σ(I)>	16.2	74.6	2.4
Completeness [%]	100.0	99.8	99.7
Redundancy	10.2	8.8	10.2
CC(1/2)	0.999	0.999	0.799

Crystallization Conditions

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