5AK2

Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Spacegroup name	C 1 2 1
Unit cell lengths	106.070, 51.290, 83.310
Unit cell angles	90.00, 91.45, 90.00

Refinement procedure

Resolution	46.170 - 2.190
R-factor	0.21449
Rwork	0.212
R-free	0.26226
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.476
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.170	2.240
High resolution limit [Å]	2.190	2.190
Rmerge	0.090	0.570
Number of reflections	22868
<I/σ(I)>	9.3	2
Completeness [%]	98.1	97.8
Redundancy	3.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				OF 0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2