9FB3
Human Aldose Reductase in Complex with a Covalent Ligand
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-09 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.918400 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.028, 68.070, 49.424 |
| Unit cell angles | 90.00, 93.62, 90.00 |
Refinement procedure
| Resolution | 23.680 - 1.330 |
| R-factor | 0.1315 |
| Rwork | 0.130 |
| R-free | 0.15940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.940 | 1.410 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Number of reflections | 70612 | 11283 |
| <I/σ(I)> | 25 | 3.4 |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 6.8 | 6.7 |
| CC(1/2) | 1.000 | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 50 mM Di-Ammoniumhydrogen citrate pH 5: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% (w/v) PEG 6000 Soaking: SmartSoak(R) from CrystalsFirst |
