2YLQ

TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING

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]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	56.160, 66.470, 73.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.240 - 2.400
R-factor	0.20458
Rwork	0.201
R-free	0.27188
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2am9
RMSD bond length	0.018
RMSD bond angle	1.727
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.090	0.400
Number of reflections	11260
<I/σ(I)>	11.1	3.6
Completeness [%]	100.0	100
Redundancy	5.7	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		pH 7.5