5MED

Cyanothece lipoxygenase 2 (CspLOX2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	54.500, 165.400, 166.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.553 - 1.800
R-factor	0.1749
Rwork	0.173
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o8y
RMSD bond length	0.008
RMSD bond angle	1.044
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000		1.900
High resolution limit [Å]	1.800	50.000	1.800
Rmerge	0.071		0.542
Number of reflections	134076
<I/σ(I)>	10.1		2.06
Completeness [%]	95.7		76.7
Redundancy	3.2
CC(1/2)	0.996		0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	10% PEG 4000, 20% glycerol, 0.1 M MES/imidazole, 0.02 M of each alcohol (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol)