5JMM

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

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	PIXEL
Collection date	2015-10-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977179
Spacegroup name	P 1 21 1
Unit cell lengths	54.400, 81.220, 58.170
Unit cell angles	90.00, 109.76, 90.00

Refinement procedure

Resolution	45.930 - 2.100
R-factor	0.168
Rwork	0.165
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uua
RMSD bond length	0.007
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.930	2.230
High resolution limit [Å]	2.100	2.100
Number of reflections	25312
<I/σ(I)>	11.76	2.09
Completeness [%]	90.6	60.6
Redundancy	2.76	2.25
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	291	250 mM NaCl 100 mM Hepes 16% PEG3350 5% DMSO 10 mM b-mercaptoethanol