4TUZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	55.960, 83.430, 58.770
Unit cell angles	90.00, 108.59, 90.00

Refinement procedure

Resolution	46.520 - 1.900
R-factor	0.1796
Rwork	0.178
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uud
RMSD bond length	0.005
RMSD bond angle	0.853
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]	46.520	2.010
High resolution limit [Å]	1.900	1.900
Rmerge		0.390
Number of reflections	40075
<I/σ(I)>	13.85	2.68
Completeness [%]	99.1	99.2
Redundancy	3.4	3.3

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