2OCF

Human estrogen receptor alpha ligand-binding domain in complex with estradiol and the E2#23 FN3 monobody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97900
Spacegroup name	P 61 2 2
Unit cell lengths	119.219, 119.219, 132.999
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.110 - 2.950
R-factor	0.19429
Rwork	0.191
R-free	0.25091
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1ZKY 1fnf
RMSD bond length	0.009
RMSD bond angle	1.334
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.060
High resolution limit [Å]	2.950	2.950
Rmerge	0.120	0.685
Number of reflections	12253
<I/σ(I)>	23.19	3
Completeness [%]	99.6
Redundancy	14.3	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	2.5M NaCl, 0.1M Imidazole, pH 8.0, 0.2M Zn(OAc)2, VAPOR DIFFUSION, SITTING DROP, temperature 289K