8JDQ
Crystal structure of H405A mLDHD in complex with D-2-hydroxyisocaproic 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 | 81.320, 103.010, 122.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.620 - 1.390 |
R-factor | 0.1731 |
Rwork | 0.172 |
R-free | 0.18960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.032 |
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] | 31.910 | 1.430 |
High resolution limit [Å] | 1.390 | 1.390 |
Rmerge | 0.039 | 0.824 |
Rmeas | 0.041 | 0.908 |
Rpim | 0.012 | 0.365 |
Total number of observations | 1137949 | 29537 |
Number of reflections | 97883 | 5175 |
<I/σ(I)> | 28.4 | 1.7 |
Completeness [%] | 94.9 | |
Redundancy | 11.6 | 5.7 |
CC(1/2) | 1.000 | 0.657 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 289 | 4.0 M sodium formate |