5J5T
GLK co-crystal structure with aminopyrrolopyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2015-06-03 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 92.703, 63.324, 64.916 |
| Unit cell angles | 90.00, 116.04, 90.00 |
Refinement procedure
| Resolution | 41.647 - 2.850 |
| R-factor | 0.1766 |
| Rwork | 0.175 |
| R-free | 0.20580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 40B0 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.676 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.000 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.732 | |
| Number of reflections | 7960 | |
| <I/σ(I)> | 5.8 | |
| Completeness [%] | 99.5 | 97.9 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.8M Ammonium Sulfate, 0.1M BisTRIS pH 5.5 |
