4ZF6

Cytochrome P450 pentamutant from BM3 with bound PEG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	56.047, 56.047, 711.229
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.269 - 2.773
R-factor	0.2037
Rwork	0.201
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3npl
RMSD bond length	0.004
RMSD bond angle	0.947
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	177.810	2.920
High resolution limit [Å]	2.770	2.770
Rmerge	0.070	0.323
Number of reflections	18183
<I/σ(I)>	17.7	3.4
Completeness [%]	97.2	80.6
Redundancy	7.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	17.5mM NiCl2, 50mM PEG MME 2000