3V4A

Structure of ar lbd with activator peptide and sarm inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	54.446, 66.805, 69.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.950
R-factor	0.1718
Rwork	0.172
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2ama
RMSD bond length	0.007
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.100	2.100
High resolution limit [Å]	1.950	1.950
Rmerge	0.051	0.193
Number of reflections	18995
<I/σ(I)>	35.5	5.4
Completeness [%]	99.5	97.8
Redundancy	4.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	Hanging drop set up as a 50:50 mixture of 1 uL protein, 1 uL reservoir with: A) protein solution = 80 uL hAR LBD (3.5 mg/ml), 1.5 uL undecapeptide, 1 uL LiSO4 (0.2 M) in HEPES buffer 0.1 M, 0.5 mg inhibitor 2 (PK1) Reservoir 1 ml HEPES buffer 0.1 M, PEG 4000 12-20 %, pH 7.5, VAPOR DIFFUSION, temperature 291K