8I0C
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-02 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97914 |
Spacegroup name | P 1 |
Unit cell lengths | 49.209, 49.921, 83.843 |
Unit cell angles | 74.54, 74.12, 61.65 |
Refinement procedure
Resolution | 32.169 - 2.330 |
R-factor | 0.1858 |
Rwork | 0.182 |
R-free | 0.26190 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.070 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.360 | 2.390 |
High resolution limit [Å] | 2.330 | 2.330 |
Number of reflections | 27445 | 1999 |
<I/σ(I)> | 6.4 | |
Completeness [%] | 96.3 | |
Redundancy | 1.9 | |
CC(1/2) | 0.940 | 0.709 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |