5JQ2

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

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 21 21 21
Unit cell lengths	59.880, 112.540, 156.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 2.000
R-factor	0.1764
Rwork	0.174
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3npl
RMSD bond length	0.015
RMSD bond angle	1.817
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]	47.540	47.540	2.000
High resolution limit [Å]	1.900	10.000	1.900
Rmerge	0.129	0.021	1.104
Number of reflections	83423
<I/σ(I)>	10.47	52.8	1.4
Completeness [%]	99.2	93.8	99.5
Redundancy	5
CC(1/2)	0.997

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