4ZI1

HUMAN ESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH KB095285 AND CIA12 COACTIVATOR PEPTIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-10-12
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	I 41
Unit cell lengths	85.258, 85.258, 112.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 2.100
R-factor	0.177
Rwork	0.175
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INTERNAL DATA
Data reduction software	MOSFLM (6.2.3)
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP (8.2.01)
Refinement software	REFMAC (5.1.9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.980	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.340
Number of reflections	23165
<I/σ(I)>	7.87	2.24
Completeness [%]	99.3	100
Redundancy	2.47	2.39

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	10.5% (W/V) P6000, 1.75M NACL 0.1 M MES, PH 5.2, 12.5% (V/V) GLYCEROL, 2 TIMES EXCESS OF CIA12 PEPTIDE