2YHD

Human androgen receptor in complex with AF2 small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	294
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	57.530, 66.750, 73.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.470 - 2.200
R-factor	0.21144
Rwork	0.209
R-free	0.25912
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2am9
RMSD bond length	0.022
RMSD bond angle	1.907
Data reduction software	MOSFLM
Data scaling software	MOSFLM
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.490
Number of reflections	14010
<I/σ(I)>	11.1	2.5
Completeness [%]	98.8	90.5
Redundancy	5.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		0.35 M NA2HPO4/K2HPO4, 0.1 M (NH4)2HPO4, 7.0% PEG 400, 50 MM TRIS-HCL, PH 7.5.