4FIA

Crystal Structure of Human CYP46A1 P450 with bicalutamide Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	I 41 2 2
Unit cell lengths	121.053, 121.053, 142.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.821 - 2.100
R-factor	0.21054
Rwork	0.208
R-free	0.25282
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.250
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.821	38.821	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.027	0.584
Number of reflections	30829
<I/σ(I)>	18.8	20.8	1.3
Completeness [%]	99.3	98.7	95.8
Redundancy	6.4	5.8	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1