5U2B

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	60.584, 64.440, 135.406
Unit cell angles	83.11, 75.20, 61.99

Refinement procedure

Resolution	34.630 - 2.220
R-factor	0.217
Rwork	0.201
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.518
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.625	2.260
High resolution limit [Å]	2.220	2.220
Rmerge	0.044	0.396
Number of reflections	84041
<I/σ(I)>	10.7
Completeness [%]	98.0	96.9
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	294	15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris