5KRJ

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl 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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.750, 81.970, 58.700
Unit cell angles	90.00, 111.11, 90.00

Refinement procedure

Resolution	47.127 - 2.700
R-factor	0.1942
Rwork	0.190
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.826
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.114	0.085	0.556
Total number of observations	122320
Number of reflections	19194
<I/σ(I)>	5.3
Completeness [%]	98.8	97.4	99.5
Redundancy	6.4	6	5.9

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