8VG5
Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 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] | 90 |
Detector technology | PIXEL |
Collection date | 2023-04-28 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.11583 |
Spacegroup name | P 63 |
Unit cell lengths | 111.093, 111.093, 66.070 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 55.600 - 1.500 |
R-factor | 0.22845 |
Rwork | 0.227 |
R-free | 0.26196 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.450 |
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] | 55.600 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.233 | 1.974 |
Rmeas | 0.239 | 2.093 |
Rpim | 0.056 | 0.679 |
Total number of observations | 31856 | |
Number of reflections | 73626 | 3502 |
<I/σ(I)> | 6.5 | 0.1 |
Completeness [%] | 99.1 | |
Redundancy | 17 | 9.1 |
CC(1/2) | 0.992 | 0.481 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 26-32% PEG 4000, 0.1M Sodium Citrate, 0.2M Ammonium Acetate |