5V8Q
Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs): Part III
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 | 2009-04-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9765 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.747, 65.557, 70.941 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.150 - 1.440 |
R-factor | 0.1691 |
Rwork | 0.167 |
R-free | 0.20470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.081 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.150 | 50.000 | 1.460 |
High resolution limit [Å] | 1.440 | 3.910 | 1.440 |
Rmerge | 0.040 | 0.024 | 0.659 |
Total number of observations | 214273 | ||
Number of reflections | 46924 | ||
<I/σ(I)> | 16.1 | ||
Completeness [%] | 99.6 | 96.9 | 97 |
Redundancy | 4.6 | 4.4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.1 | 293 | 1.08M Phosphate NH4 Dibasic 0.07M Phosphate K Dibasic 0.03M Phosphate Na Monobasic pH 7.1 |