6N0J
The complex of CCG-222740 bound to pirin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-10-11 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.355, 67.538, 107.646 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.856 - 1.790 |
| R-factor | 0.1728 |
| Rwork | 0.171 |
| R-free | 0.20560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jct |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.899 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.860 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.092 | 0.589 |
| Rmeas | 0.103 | 0.660 |
| Rpim | 0.044 | 0.291 |
| Number of reflections | 34483 | 1695 |
| <I/σ(I)> | 24.7 | 3.1 |
| Completeness [%] | 99.1 | 100 |
| Redundancy | 5 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M Hepes, pH 7.5, 8% Ethylene Glycol, 20% PEG 8000 |
