5TM3

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,3-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide

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	2014-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.530, 81.960, 58.570
Unit cell angles	90.00, 110.75, 90.00

Refinement procedure

Resolution	46.410 - 2.194
R-factor	0.196
Rwork	0.193
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.436
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	2.240
High resolution limit [Å]	2.194	5.970	2.194
Rmerge	0.086	0.053	0.476
Number of reflections	24639
<I/σ(I)>	6.1
Completeness [%]	99.2	98.8	96.9
Redundancy	6.7	6.6	5.9
CC(1/2)		0.998	0.939

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