5JTD

Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with DMSO.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.690, 145.390, 62.900
Unit cell angles	90.00, 97.08, 90.00

Refinement procedure

Resolution	47.360 - 1.500
R-factor	0.1745
Rwork	0.173
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpz
RMSD bond length	0.011
RMSD bond angle	1.561
Data reduction software	XDS (v.Oct-2015)
Data scaling software	XSCALE (v.Oct-2015)
Phasing software	PHASER (2,5,7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.360	47.360	1.500
High resolution limit [Å]	1.400	10.000	1.400
Rmerge	0.044	0.011	0.829
Number of reflections	183724
<I/σ(I)>	9.61	44.13	0.96
Completeness [%]	79.5	95.8	48.1
Redundancy	3.2
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	150 mM MgCl2, 125 mM Na-MOPS, 20% PEG 3350, cryo: 30% glycerol