1XQC

X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-08-30
Detector	MARRESEARCH
Wavelength(s)	0.8727
Spacegroup name	P 1 21 1
Unit cell lengths	55.114, 156.569, 58.962
Unit cell angles	90.00, 90.35, 90.00

Refinement procedure

Resolution	10.000 - 2.050
R-factor	0.2132
Rwork	0.211
R-free	0.25425
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uom
RMSD bond length	0.018
RMSD bond angle	1.554
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	59332
<I/σ(I)>	22.3	1.8
Completeness [%]	95.2	89.9
Redundancy	6.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	PEG-550ME, sodium chloride, bicine, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	9	293	PEG-550ME, sodium chloride, bicine, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K