8JDX
Crystal structure of mLDHD in complex with 2-ketoisovaleric acid
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 | 2023-01-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 81.840, 102.260, 123.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.700 - 1.790 |
R-factor | 0.1715 |
Rwork | 0.170 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.871 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.100 | 1.840 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.097 | 1.220 |
Rmeas | 0.101 | 1.268 |
Rpim | 0.028 | 0.344 |
Total number of observations | 648783 | 48627 |
Number of reflections | 48959 | 3600 |
<I/σ(I)> | 22.7 | 3 |
Completeness [%] | 100.0 | |
Redundancy | 13.3 | 13.5 |
CC(1/2) | 1.000 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 289 | 4.0 M sodium formate |