4FDH

Structure of human aldosterone synthase, CYP11B2, in complex with fadrozole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	129.751, 199.086, 150.018
Unit cell angles	90.00, 112.08, 90.00

Refinement procedure

Resolution	48.890 - 2.710
R-factor	0.22814
Rwork	0.224
R-free	0.29959
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	SCALA (CCP4_3.3.9)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.190	49.190	2.860
High resolution limit [Å]	2.710	8.570	2.710
Rmerge	0.090	0.011	0.011
Total number of observations		21719	85684
Number of reflections	179030
<I/σ(I)>	10.5434
Completeness [%]	99.0	97.71	95.22
Redundancy	3.6	3.63	3.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	12% PEG 4000, 0.1M Tris, pH 8.5, 0.2M Lithium sulfate, vapor diffusion, hanging drop, temperature 298K