4LBS

Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)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	49.297, 66.903, 47.304
Unit cell angles	90.00, 92.46, 90.00

Refinement procedure

Resolution	38.601 - 0.760
R-factor	0.132
Rwork	0.132
R-free	0.13370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1us0
RMSD bond length	0.007
RMSD bond angle	1.392
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	0.790
High resolution limit [Å]	0.760	1.640	0.760
Rmerge	0.043	0.034	0.301
Number of reflections	349645
<I/σ(I)>	15
Completeness [%]	93.1	99.6	72.9
Redundancy	5.3	6.4	2.9

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