4ZF8

Cytochrome P450 pentamutant from BM3 with bound Metyrapone

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	55.899, 55.899, 711.033
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.410 - 2.766
R-factor	0.2176
Rwork	0.215
R-free	0.26270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3npl
RMSD bond length	0.003
RMSD bond angle	0.793
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]	177.760	2.920
High resolution limit [Å]	2.766	2.766
Rmerge	0.065	0.373
Number of reflections	18059
<I/σ(I)>	18	2.4
Completeness [%]	96.2	74.7
Redundancy	7.4	3.7

Crystallization Conditions

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