5KRL

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

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	2011-01-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.860, 82.720, 58.580
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	46.635 - 2.400
R-factor	0.1854
Rwork	0.182
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.938
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	2.280
High resolution limit [Å]	2.240	6.080	2.240
Rmerge	0.039	0.019	0.180
Total number of observations	86993
Number of reflections	23493
<I/σ(I)>	17.4
Completeness [%]	96.4	99	70.5
Redundancy	3.7	3.7	3.2

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