7EZF
Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.076, 143.329, 73.491 |
| Unit cell angles | 90.00, 108.14, 90.00 |
Refinement procedure
| Resolution | 47.670 - 2.760 |
| R-factor | 0.1946 |
| Rwork | 0.192 |
| R-free | 0.23590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fie |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.404 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.780 | 47.780 | 2.890 |
| High resolution limit [Å] | 2.760 | 9.150 | 2.760 |
| Rmerge | 0.132 | 0.050 | 0.469 |
| Rmeas | 0.143 | 0.054 | 0.507 |
| Rpim | 0.054 | 0.021 | 0.191 |
| Total number of observations | 232384 | 5862 | 30816 |
| Number of reflections | 33781 | 934 | 4425 |
| <I/σ(I)> | 13.6 | 28.1 | 4.7 |
| Completeness [%] | 99.4 | 97.3 | 98.5 |
| Redundancy | 6.9 | 6.3 | 7 |
| CC(1/2) | 0.996 | 0.998 | 0.956 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.2M Ammonium acetate, 0.1M HEPES, 20% PEG 3350, pH 7.0 |
