5J7P
Macrophage Migration Inhibitory Factor bound to Covalent Inhibitor RDR03785
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-05-04 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 95.629, 95.629, 103.497 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.820 - 1.850 |
R-factor | 0.18 |
Rwork | 0.178 |
R-free | 0.20080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u18 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.433 |
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] | 82.820 | 50.000 | 1.880 |
High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
Rmerge | 0.089 | 0.043 | 0.741 |
Rmeas | 0.095 | 0.045 | 0.839 |
Rpim | 0.033 | 0.014 | 0.390 |
Total number of observations | 368234 | ||
Number of reflections | 47180 | ||
<I/σ(I)> | 11.5 | ||
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 7.8 | 10 | 4.5 |
CC(1/2) | 0.999 | 0.705 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 2.2 M Ammonium Sulfate, 3% isopropanol and 0.1 M Tris pH 7.0 |