5L91

The 2.2 A crystal structure of CYP109E1 from Bacillus megaterium bound with four corticosterone molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.87261
Spacegroup name	P 32 2 1
Unit cell lengths	120.418, 120.418, 140.803
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.934 - 2.200
R-factor	0.1872
Rwork	0.185
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l90
RMSD bond length	0.014
RMSD bond angle	1.322
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.900	48.900	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.087	0.021	0.669
Number of reflections	60153
<I/σ(I)>	15.9
Completeness [%]	99.7	97.8	100
Redundancy	5.9	5.5	5.9
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.1 M Bis-Tris, pH 6.5 and 4% tacsimate reagent (pH 6.0)