2R6N
Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2000-08-01 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 |
Unit cell lengths | 62.400, 62.400, 121.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 1.950 |
Rwork | 0.156 |
R-free | 0.18400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.172 |
Data reduction software | XDS |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.056 | 0.145 |
Number of reflections | 19305 | |
<I/σ(I)> | 43.4 | 11 |
Completeness [%] | 98.4 | 96.9 |
Redundancy | 7.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 20 % PEG 4000, 10 % Isopropanol, 0.1 M HEPES pH 7.5, vapor diffusion, hanging drop, temperature 298K |