5L90

The crystal structure of substrate-free CYP109E1 from Bacillus megaterium at 2.55 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.04541
Spacegroup name	P 32 2 1
Unit cell lengths	121.288, 121.288, 144.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.640 - 2.550
R-factor	0.2166
Rwork	0.214
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggv
RMSD bond length	0.017
RMSD bond angle	1.679
Data reduction software	iMOSFLM
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]	60.640	60.640	2.650
High resolution limit [Å]	2.550	9.190	2.550
Rmerge	0.096	0.045	0.802
Rmeas	0.104
Rpim	0.039
Total number of observations	293843
Number of reflections	40454
<I/σ(I)>	11.6
Completeness [%]	99.9	99.7	99.9
Redundancy	7.3	6.9	6.9
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)