5KCD

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

Replaces:  4ZUC

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)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.945, 83.463, 58.779
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	44.606 - 1.820
R-factor	0.1783
Rwork	0.177
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.003
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]	50.000	50.000	1.850
High resolution limit [Å]	1.820	4.940	1.820
Rmerge	0.040	0.025	0.299
Total number of observations	174399
Number of reflections	45634
<I/σ(I)>	19
Completeness [%]	99.8	96.1	100
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