5J7Q
Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-15 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.699, 67.732, 88.152 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.710 - 2.050 |
R-factor | 0.1991 |
Rwork | 0.195 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u18 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.470 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.710 | 50.000 | 1.980 |
High resolution limit [Å] | 1.950 | 5.290 | 1.950 |
Rmerge | 0.088 | 0.036 | 0.857 |
Rmeas | 0.095 | 0.039 | 0.983 |
Rpim | 0.037 | 0.015 | 0.478 |
Total number of observations | 187842 | ||
Number of reflections | 29961 | ||
<I/σ(I)> | 6.4 | ||
Completeness [%] | 98.6 | 99.4 | 93.4 |
Redundancy | 6.3 | 6.5 | 4 |
CC(1/2) | 0.999 | 0.618 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 2.4 M Ammonium Sulfate, 3% isopropanol and 0.1 M Tris pH 7.0 |