4LB4

Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.70849
Spacegroup name	P 1 21 1
Unit cell lengths	49.320, 66.942, 47.346
Unit cell angles	90.00, 92.36, 90.00

Refinement procedure

Resolution	38.633 - 0.800
R-factor	0.1251
Rwork	0.125
R-free	0.13140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1us0
RMSD bond length	0.007
RMSD bond angle	1.407
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.830
High resolution limit [Å]	0.800	1.720	0.800
Rmerge	0.037	0.029	0.271
Number of reflections	300498
<I/σ(I)>	13.1
Completeness [%]	92.7	98.6	77.5
Redundancy	2.9	3.4	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	50 mM ammonium citrate, 20% PEG 6000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K