4X6I
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-05 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.54184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.459, 54.450, 87.870 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.280 - 1.870 |
R-factor | 0.1838 |
Rwork | 0.181 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1atk |
RMSD bond length | 0.018 |
RMSD bond angle | 1.760 |
Data reduction software | PROTEUM PLUS (2011.4-1) |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.280 | 1.937 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.259 | 0.982 |
Number of reflections | 14804 | |
<I/σ(I)> | 9.96 | |
Completeness [%] | 98.3 | 98.16 |
Redundancy | 9.5 | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | Lithium sulfate 0.2M, Sodium acetate 0.1M, Peg 8000 30% |