6USN
Co-crystal structure of SPR with compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-24 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 |
| Unit cell lengths | 146.286, 146.286, 179.505 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.883 - 2.773 |
| R-factor | 0.1693 |
| Rwork | 0.168 |
| R-free | 0.20110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hwk |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.879 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.870 |
| High resolution limit [Å] | 2.770 | 2.770 |
| Number of reflections | 108584 | 5409 |
| <I/σ(I)> | 12.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 9.3 | |
| CC(1/2) | 0.990 | 0.670 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M MES pH 6.5, 2.3 M Ammonium Sulfate, 2% PEG1000 |
