5T8J

Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives

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]	80
Detector technology	CCD
Collection date	2007-02-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	52.449, 65.675, 70.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.460 - 2.700
R-factor	0.2015
Rwork	0.197
R-free	0.30470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.460	50.000	2.780
High resolution limit [Å]	2.700	6.180	2.700
Rmerge	0.092	0.088	0.178
Total number of observations	35922
Number of reflections	6138
<I/σ(I)>	15.2
Completeness [%]	87.2	99.4	58.5
Redundancy	5.9	6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	~1M ammonium phosphate dibasic