3AWQ

Cytochrome P450SP alpha (CYP152B1) mutant L78F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-23
Detector	RIGAKU SATURN A200
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	94.137, 94.137, 113.402
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.980 - 1.900
R-factor	0.16
Rwork	0.159
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3awm
RMSD bond length	0.014
RMSD bond angle	1.295
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.075	0.061	0.380
Number of reflections	46225
<I/σ(I)>	16.9
Completeness [%]	100.0	99.8	100
Redundancy	10.7	9.6	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	50mM HEPES, 17.5% MPD, 25mM MES, 10% glycerol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K