7UTT
Structure of Non-hydrolyzable ATP (ApCpp) binds to Cyclic GMP AMP synthase (cGAS) through Mn coordination
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.093, 97.882, 142.271 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.670 - 2.040 |
| R-factor | 0.1819 |
| Rwork | 0.181 |
| R-free | 0.21040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lez |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.638 |
| Data reduction software | XDS (20210205) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | MOLREP (11.7.03) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.670 | 29.660 | 2.080 |
| High resolution limit [Å] | 2.040 | 9.760 | 2.040 |
| Rmerge | 0.091 | 0.049 | 0.728 |
| Rmeas | 0.099 | 0.054 | 0.800 |
| Rpim | 0.038 | 0.022 | 0.326 |
| Total number of observations | 4078 | 21413 | |
| Number of reflections | 69038 | 707 | 3762 |
| <I/σ(I)> | 11.1 | 25.1 | 2.3 |
| Completeness [%] | 99.0 | 96.6 | 84.7 |
| Redundancy | 6.7 | 5.8 | 5.7 |
| CC(1/2) | 0.998 | 0.996 | 0.745 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277.15 | 0.2 M ammonium acetate, 32% MPD, with 0.1 M Bis-Tris pH 6.5 |
