5OFQ

Crystal structure of substrate-free CYP109A2 from Bacillus megaterium

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
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	77.125, 155.534, 158.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.927 - 2.700
R-factor	0.2264
Rwork	0.224
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l90
RMSD bond length	0.018
RMSD bond angle	1.418
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.030	52.030	2.780
High resolution limit [Å]	2.700	11.130	2.700
Rmerge	0.112	0.026	1.025
Rmeas	0.124	0.028	1.126
Rpim	0.050	0.011	0.458
Number of reflections	51368
<I/σ(I)>	12.4
Completeness [%]	97.3	91.1	98.5
Redundancy	5.6	5.6	5.7
CC(1/2)	0.996	0.999	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.9M ammonium sulfate, 0.1M HEPES pH 7.5, 2% (v/v) PEG400