5L92

The 2.1 A crystal structure of CYP109E1 from Bacillus megaterium in complex with corticosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.973
Spacegroup name	P 1 21 1
Unit cell lengths	60.495, 135.701, 61.567
Unit cell angles	90.00, 114.42, 90.00

Refinement procedure

Resolution	42.766 - 2.100
R-factor	0.203
Rwork	0.201
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggv
RMSD bond length	0.014
RMSD bond angle	1.299
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]	47.980	47.980	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.033	0.013	0.261
Rmeas	0.040
Rpim	0.022
Total number of observations	156293
Number of reflections	51292
<I/σ(I)>	23.3
Completeness [%]	97.4	96.1	98.8
Redundancy	3	3.3	2.9
CC(1/2)	0.999

Crystallization Conditions

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