3VM4

Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen

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	2010-11-24
Detector	RIGAKU SATURN A200
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	94.390, 94.390, 112.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.760 - 1.940
R-factor	0.1596
Rwork	0.158
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3awm
RMSD bond length	0.012
RMSD bond angle	1.193
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.010
High resolution limit [Å]	1.940	4.170	1.940
Rmerge	0.048	0.032	0.297
Number of reflections	43560
<I/σ(I)>	19.6
Completeness [%]	100.0	99.7	100
Redundancy	10.4	9.3	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	50mM HEPES, 17.5% MPD, 25mM MES, 10% glycerol, 5mM (R)-ibuprophen, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K