3EQM

Crystal structure of human placental aromatase cytochrome P450 in complex with androstenedione

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	2007-11-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	140.208, 140.208, 119.266
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.770 - 2.900
R-factor	0.21526
Rwork	0.214
R-free	0.24439
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.321
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.270	2.972
High resolution limit [Å]	2.897	2.897
Rmerge		0.067
Number of reflections	28808
<I/σ(I)>		31.1
Completeness [%]	99.5	99.6
Redundancy		6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	277	Freshly purified aromatase in 100mM potassium phosphate buffer, pH 7.4, containing 20% glycerol, 0.1mM androstenedione, and 1mM n-dodecyl-D-maltopyranoside (BDM) was mixed with reservoir cocktails of 24 to 30% polyethylene glycol 4000 and 0.5M NaCl in 0.05M Tris-HCl buffer pH 8.5 and vapor diffused in sealed 24-well sitting drop plates against corresponding reservoir solution. The purification and crystallization experiments were all conducted at 4 C. Reddish-brown color hexagonal rod-shaped crystals appeared in 7-10 days and continued to grow up to 14-16 days, VAPOR DIFFUSION, temperature 277K