3OMO

Fragment-Based Design of novel Estrogen Receptor Ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2009-06-24
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 31
Unit cell lengths	70.570, 70.570, 109.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.540 - 2.210
R-factor	0.2111
Rwork	0.208
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.005
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.500
High resolution limit [Å]	2.200	15.000	2.200
Rmerge	0.048	0.021	0.133
Number of reflections	29488	47	8895
<I/σ(I)>	11.76	32.2	5.4
Completeness [%]	94.9	85.5	90.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277.15	0.2 M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG10000 (v/v), VAPOR DIFFUSION, HANGING DROP, temperature 277.15K