1E3G

Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	54.280, 66.140, 71.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.400 - 2.400
R-factor	0.21
Rwork	0.210
R-free	0.29700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a28
RMSD bond length	0.013
RMSD bond angle	21.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.400	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.078	0.351
Total number of observations	37443 *
Number of reflections	10638
Completeness [%]	99.8	99.9
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	20 *	RESERVOIR SOLUTION: 0.4M NA2HPO4-2(H2O), 0.4M K2HPO4, 0.1M TRIS-HCL PH 8.5, 0.1M (NH4)2HPO4 AND 5% PEG200. DROPS WERE COMPOSED OF EQUAL VOLUMES OF PROTEIN AND RESERVOIR SOLUTION AND WERE SET UP USING THE SITTING DROP METHOD.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.4 (mg/ml)
2	1	reservoir		0.4 (M)
3	1	reservoir	sodium phosphate	0.4 (M)
4	1	reservoir	Tris-HCl	0.1 (M)
5	1	reservoir		0.1 (M)
6	1	reservoir	PEG200	5 (%)