2YAT

Crystal structure of estradiol derived metal chelate and estrogen receptor-ligand binding domain complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-17
Detector	ADSC QUANTUM 315r
Spacegroup name	P 32 1 2
Unit cell lengths	64.693, 64.693, 133.345
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.893 - 2.602
R-factor	0.1842
Rwork	0.182
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p15
RMSD bond length	0.009
RMSD bond angle	2.133
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.130	0.670
Number of reflections	10104
<I/σ(I)>	8.7	3.9
Completeness [%]	100.0	100
Redundancy	19.9	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		20% POLYETHYLENE GLYCOL MONOMETHYL ETHER 5000, 5% TACSIMATE25, 0.1 M HEPES, PH 7.0.