1XP6

HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-15
Detector	ADSC
Spacegroup name	P 65 2 2
Unit cell lengths	58.570, 58.570, 276.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.700
R-factor	0.177
R-free	0.26700
Structure solution method	ISOMORPHOUS REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.024
Data reduction software	X-GEN
Data scaling software	X-GEN
Refinement software	SHELXL (97-1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.900	1.810
High resolution limit [Å]	1.700	1.700
Rmerge	0.060	0.356
Number of reflections	30744
<I/σ(I)>	53.152	2.339
Completeness [%]	95.3	80.2
Redundancy	12.099	6.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.1		2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, PH 7.10