8J0I
Aldo-keto reductase KmAKR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-01 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.850, 48.321, 146.101 |
| Unit cell angles | 90.00, 90.04, 90.00 |
Refinement procedure
| Resolution | 56.150 - 1.910 |
| R-factor | 0.20745 |
| Rwork | 0.205 |
| R-free | 0.25010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.746 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.150 | 1.940 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.142 | 0.250 |
| Rmeas | 0.155 | 0.276 |
| Rpim | 0.061 | 0.115 |
| Total number of observations | 600337 | 27254 |
| Number of reflections | 95916 | 4765 |
| <I/σ(I)> | 7.7 | 3.7 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.3 | 5.7 |
| CC(1/2) | 0.985 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Sodium citrate tribasic dihydrate, TRIS hydrochloride, Polyethylene glycol 400 |
