5L94

The 2.25 A crystal structure of CYP109E1 from Bacillus megaterium in complex with testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2015-01-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	60.359, 134.922, 61.870
Unit cell angles	90.00, 113.83, 90.00

Refinement procedure

Resolution	56.590 - 2.250
R-factor	0.2213
Rwork	0.219
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggv
RMSD bond length	0.014
RMSD bond angle	1.252
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.590	56.590	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.157	0.034	0.803
Number of reflections	42810
<I/σ(I)>	12.2
Completeness [%]	99.7	99.8	99.1
Redundancy	6.8	6.5	6.8
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	9% PEG 3350 and 8% tacsimate pH 5.0