8VG8
Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 280 |
| Detector technology | PIXEL |
| Collection date | 2022-08-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.11583 |
| Spacegroup name | H 3 |
| Unit cell lengths | 81.952, 81.952, 40.804 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.980 - 1.330 |
| R-factor | 0.1068 |
| Rwork | 0.105 |
| R-free | 0.13897 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.729 |
| Data reduction software | XDS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.980 | 1.350 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.046 | 0.238 |
| Rmeas | 0.051 | 0.265 |
| Rpim | 0.022 | 0.115 |
| Total number of observations | 116033 | 5452 |
| Number of reflections | 22799 | 1064 |
| <I/σ(I)> | 22.4 | 5.7 |
| Completeness [%] | 97.2 | |
| Redundancy | 5.1 | 5.1 |
| CC(1/2) | 0.999 | 0.945 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 28-30% PEG 4000, 0.1M Sodium Citrate pH 5.8-6.2, 0.2M Ammonium Acetate |
