2WD3

Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors based on a Biphenyl Template

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	42.063, 41.229, 72.275
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	20.620 - 1.800
R-factor	0.153
Rwork	0.151
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ttm
RMSD bond length	0.011
RMSD bond angle	1.392
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.090
Number of reflections	22577
<I/σ(I)>	10	6
Completeness [%]	81.5	61.9
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 0.5 MM 5'-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-3-CHLORO-2'- CYANOBIPHENYL-4-YL SULFAMATE, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K