2POG

Benzopyrans as Selective Estrogen Receptor b Agonists (SERBAs). Part 2: Structure Activity Relationship Studies on the Benzopyran Scaffold.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Spacegroup name	C 2 2 21
Unit cell lengths	60.584, 99.810, 173.098
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.980 - 1.840
R-factor	0.235
Rwork	0.233
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.000
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.203	25.200	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge	0.068	0.012	0.012
Total number of observations		9109	37847
Number of reflections	50399
<I/σ(I)>	7.3	17.2	0.6
Completeness [%]	99.4	95.8	96.9
Redundancy	6	5.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	289	0.1 M Tris-HCl, pH 8.0, 0.2 M MgCl2, 20 % PEG 4000 and 10% ethylene glycol., VAPOR DIFFUSION, temperature 289K
1	VAPOR DIFFUSION	8	289	0.1 M Tris-HCl, pH 8.0, 0.2 M MgCl2, 20 % PEG 4000 and 10% ethylene glycol., VAPOR DIFFUSION, temperature 289K