6C5F
Human D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with the selective inhibitor 4-CPPC
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-10 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 3 |
Unit cell lengths | 83.936, 83.936, 40.479 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.970 - 1.400 |
R-factor | 0.1195 |
Rwork | 0.118 |
R-free | 0.15670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dpt |
RMSD bond length | 0.025 |
RMSD bond angle | 2.010 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
Rmerge | 0.040 | 0.038 | 0.147 |
Rmeas | 0.042 | 0.039 | 0.164 |
Rpim | 0.013 | 0.010 | 0.071 |
Number of reflections | 63056 | 3164 | 3168 |
<I/σ(I)> | 33.8 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 7.9 | 14.6 | 5.2 |
CC(1/2) | 0.999 | 0.983 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | 28% - 34% PEG 4000, 0.1 M sodium citrate tribasic dihydrate, pH 5.8, 0.2 M Ammonium acetate |