4QXI

Crystal structure of human AR complexed with NADP+ and AK198

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.800
Spacegroup name	P 1 21 1
Unit cell lengths	49.403, 66.542, 47.311
Unit cell angles	90.00, 92.34, 90.00

Refinement procedure

Resolution	27.589 - 0.867
R-factor	0.1341
Rwork	0.134
R-free	0.14480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1us0
RMSD bond length	0.006
RMSD bond angle	1.317
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: dev_1624))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.900
High resolution limit [Å]	0.867	1.870	0.870
Rmerge	0.040	0.032	0.356
Number of reflections	219664
<I/σ(I)>	26.2
Completeness [%]	87.4	89.2	72.5
Redundancy	4.6	5.9	3

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