6NFG
CYCLIC GMP-AMP SYNTHASE in complex with compound 16 inhibitor: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Replaces: 5V8HExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 217.148, 45.602, 86.820 |
| Unit cell angles | 90.00, 105.69, 90.00 |
Refinement procedure
| Resolution | 104.530 - 2.760 |
| R-factor | 0.185 |
| Rwork | 0.182 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | Aimless |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.530 | 2.900 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Number of reflections | 21449 | |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277.15 | PROTEIN WAS CONCENTRATED TO 6 MG/ML, AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K. CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K |
