3NPL

Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	117.078, 117.078, 273.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.400
R-factor	0.2027
Rwork	0.201
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uwh
RMSD bond length	0.011
RMSD bond angle	1.375
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.525	42.525	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.126	0.036	0.827
Total number of observations		26290	114323
Number of reflections	74965
<I/σ(I)>	15.4	16.2	0.9
Completeness [%]	99.7	99.3	99.6
Redundancy	10.6	9.9	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	277	2M (NH4)2SO4, pH 8.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K