5KCF

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative

Replaces:  4ZWK

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	54.880, 81.574, 58.898
Unit cell angles	90.00, 110.19, 90.00

Refinement procedure

Resolution	46.537 - 2.070
R-factor	0.1929
Rwork	0.190
R-free	0.23610
RMSD bond length	0.003
RMSD bond angle	0.649
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	2.110
High resolution limit [Å]	2.070	5.620	2.070
Rmerge	0.088	0.035	0.840
Total number of observations	199461
Number of reflections	29369
<I/σ(I)>	4.4
Completeness [%]	98.3	97.5	98.3
Redundancy	6.8	6.8	6.5

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