6N2W

The structure of Stable-5-Lipoxygenase bound to NDGA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	48.152, 204.358, 76.712
Unit cell angles	90.00, 99.91, 90.00

Refinement procedure

Resolution	75.570 - 2.710
R-factor	0.2155
Rwork	0.213
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o8y monomer
RMSD bond length	0.007
RMSD bond angle	0.825
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.180	2.809
High resolution limit [Å]	2.709	2.713
Rmerge	0.270	1.454
Rpim	0.160	0.877
Number of reflections	148992	12579
<I/σ(I)>	6.78	0.9
Completeness [%]	98.2	89.09
Redundancy	3.7	3.5
CC(1/2)	0.971	0.325

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	8-10% Tacsimate