6QLX
Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-04-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.48800 |
Spacegroup name | P 43 |
Unit cell lengths | 71.204, 71.204, 54.541 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 71.200 - 2.100 |
R-factor | 0.1885 |
Rwork | 0.186 |
R-free | 0.23730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.485 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.6.2) |
Phasing software | PHASER (2.8.2) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 71.200 | 71.200 | 2.160 |
High resolution limit [Å] | 2.100 | 8.660 | 2.100 |
Rmerge | 0.101 | 0.101 | 0.161 |
Rmeas | 0.120 | 0.118 | 0.203 |
Rpim | 0.063 | 0.061 | 0.121 |
Number of reflections | 14341 | 246 | 734 |
<I/σ(I)> | 9.9 | ||
Completeness [%] | 89.5 | 97.7 | 54.4 |
Redundancy | 3.6 | 3.5 | 2.3 |
CC(1/2) | 0.957 | 0.966 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 291 | 25mM ADA pH6.1, 400mM sodium chloride and 20% PEG 5k.mme |