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 |