4HGH

Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)

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	2010-10-15
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 1 21 1
Unit cell lengths	59.090, 149.270, 65.160
Unit cell angles	90.00, 98.38, 90.00

Refinement procedure

Resolution	19.870 - 1.400
R-factor	0.19007
Rwork	0.190
R-free	0.20436
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j4s
RMSD bond length	0.028
RMSD bond angle	2.757
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]	19.870	1.468
High resolution limit [Å]	1.400	1.400
Number of reflections	210565
<I/σ(I)>	22.73
Completeness [%]	96.4	98.4
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K