5KCE

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative

Replaces:  4ZWH

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	2012-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.577, 75.326, 57.996
Unit cell angles	90.00, 110.82, 90.00

Refinement procedure

Resolution	41.159 - 1.847
R-factor	0.1952
Rwork	0.192
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.967
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.159	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.104	0.064	0.810
Total number of observations	227235
Number of reflections	35083
<I/σ(I)>	5.8
Completeness [%]	96.7	93.9	96.6
Redundancy	6.5	6.4	6

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