5JQU

Crystal structure of Cytochrome P450 BM3 heme domain G265F/T269V/L272W/L322I/F405M/A406S (WIVS-FM) variant with iron(III) deuteroporphyrin IX bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.04
Spacegroup name	P 21 21 21
Unit cell lengths	106.057, 166.299, 229.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.848 - 2.162
R-factor	0.2591
Rwork	0.258
R-free	0.33350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.011
RMSD bond angle	1.247
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.850	2.200
High resolution limit [Å]	2.160	2.160
Rmerge	0.107	0.470
Number of reflections	213435
<I/σ(I)>	4.9	2.6
Completeness [%]	98.9	99.3
Redundancy	4.9	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	0.25 M MgCl2, 17% PEG3350