9LO6
Transition state analogue(GMPK in complex with GMP, ADP, Mg2+ and AlF4- at 293 K)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-27 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 65 |
| Unit cell lengths | 96.685, 96.685, 45.338 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.070 - 1.800 |
| R-factor | 0.1727 |
| Rwork | 0.171 |
| R-free | 0.20320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 9jai |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.932 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.19_4092: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.340 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.039 | 0.259 |
| Rmeas | 0.043 | 0.285 |
| Rpim | 0.017 | 0.117 |
| Total number of observations | 131788 | 7831 |
| Number of reflections | 22625 | 1351 |
| <I/σ(I)> | 27.1 | 6.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 5.8 | 5.8 |
| CC(1/2) | 1.000 | 0.947 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 40% PEG4000, 0.1 M ammonium acetate, 0.1 M trisodium citrate, pH 5.6 |
