4KEY

Structure of P450 BM3 A82F F87V in complex with omeprazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.94640
Spacegroup name	P 21 21 21
Unit cell lengths	59.310, 130.660, 145.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.950 - 2.050
R-factor	0.18946
Rwork	0.187
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.808
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	55.000
High resolution limit [Å]	2.050
Number of reflections	68316
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K