4HGF

Crystal structure of P450 BM3 5F5K heme domain variant complexed with styrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 1 21 1
Unit cell lengths	59.138, 148.125, 64.066
Unit cell angles	90.00, 98.16, 90.00

Refinement procedure

Resolution	19.510 - 1.700
R-factor	0.18964
Rwork	0.189
R-free	0.22782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j4s
RMSD bond length	0.026
RMSD bond angle	2.667
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.510	1.781
High resolution limit [Å]	1.700	1.700
Number of reflections	117395
<I/σ(I)>	10.99
Completeness [%]	98.4	99.2
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	300 mM magnesium formate, 100 mM tris(hydroxymethyl)aminomethane (pH 8.5), 200 mM sodium malonate/110 mM potassium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K