4ZNW

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 4-Bromo-substituted OBHS derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	54.465, 81.487, 58.359
Unit cell angles	90.00, 111.19, 90.00

Refinement procedure

Resolution	46.429 - 2.310
R-factor	0.1913
Rwork	0.187
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.003
RMSD bond angle	0.669
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.350
High resolution limit [Å]	2.310	6.270	2.310
Rmerge	0.055	0.026	0.281
Total number of observations	80055
Number of reflections	21007
<I/σ(I)>	13.6
Completeness [%]	100.0	99.9	99.9
Redundancy	3.8	3.7	3.8

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