4TV1

Crystal structure of hERa-LBD (Y537S) in complex with propylparaben

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.07231
Spacegroup name	P 1 21 1
Unit cell lengths	55.890, 84.060, 58.360
Unit cell angles	90.00, 108.78, 90.00

Refinement procedure

Resolution	27.569 - 1.850
R-factor	0.1688
Rwork	0.167
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uud
RMSD bond length	0.006
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX ((phenix.refine: 1.6.4_486))
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	1.960
High resolution limit [Å]	1.850	1.850
Rmerge		0.410
Number of reflections	43567
<I/σ(I)>	20.53	5.1
Completeness [%]	99.7	99.8
Redundancy	7.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	291	300-340 mM NaCl, 100 mM Hepes, 24-32 % PEG 3350