4C4Y

Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with A4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-30
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 2 21
Unit cell lengths	81.640, 46.340, 80.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 2.410
R-factor	0.2608
Rwork	0.258
R-free	0.31480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3otq
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.240	2.540
High resolution limit [Å]	2.410	2.410
Rmerge	0.080	0.330
Number of reflections	12191
<I/σ(I)>	15	4.6
Completeness [%]	98.9	97.8
Redundancy	5.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	HANGING DROP. 1 UL PROTEIN SOLUTION (8 MG/ML SEH IN 100 MM NAPO2, PH 7.4, 5 MM DTT AND 15% GLYCEROL) WAS MIXED WITH 1 UL RESERVOIR SOLUTION (100 MM TRIS-HCL, PH 8.3, 26% PEG4000 AND 200 MM LI2SO4 AND EQUILIBRATED AT 20C. CRYSTALS APPEARED IN ABOUT 2 WEEKS