7EZP
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 | 2020-12-01 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.100, 143.000, 73.600 |
| Unit cell angles | 90.00, 107.74, 90.00 |
Refinement procedure
| Resolution | 70.200 - 2.800 |
| R-factor | 0.2125 |
| Rwork | 0.210 |
| R-free | 0.25550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fie |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.306 |
| Data reduction software | MOSFLM |
| 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] | 71.500 | 71.500 | 2.950 |
| High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
| Rmerge | 0.145 | 0.084 | 0.789 |
| Rmeas | 0.205 | 0.096 | 0.903 |
| Rpim | 0.145 | 0.045 | 0.431 |
| Total number of observations | 5123 | 23756 | |
| Number of reflections | 32570 | 1066 | 4723 |
| <I/σ(I)> | 9.9 | 19.9 | 4.4 |
| Completeness [%] | 99.9 | 99.7 | 99.7 |
| Redundancy | 5.1 | 4.8 | 5 |
| CC(1/2) | 0.785 | 0.982 | 0.474 |
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 |
