4DVQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Detector technology	CCD
Collection date	2012-01-26
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	130.347, 199.629, 150.153
Unit cell angles	90.00, 112.18, 90.00

Refinement procedure

Resolution	48.070 - 2.490
R-factor	0.207
Rwork	0.204
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.319
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.550	48.550	2.620
High resolution limit [Å]	2.490	7.870	2.490
Rmerge	0.083	0.020	0.940
Number of reflections	245749
<I/σ(I)>	12.7435
Completeness [%]	99.2	99.51	95.08
Redundancy	4.24	4.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	298	6% PEG 4000, 0.1M Tris, pH 8.5, 0.2M Lithium sulfate, vapor diffusion, hanging drop, temperature 298K
1		8.5	298	6% PEG 4000, 0.1M Tris, pH 8.5, 0.2M Lithium sulfate, vapor diffusion, hanging drop, temperature 298K