4P7S
Crystal structure of PfMIF in complex with 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-11-13 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 79.554, 80.138, 97.663 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.830 - 2.870 |
| R-factor | 0.2896 |
| Rwork | 0.287 |
| R-free | 0.34510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.930 |
| High resolution limit [Å] | 2.880 | 7.810 | 2.880 |
| Rmerge | 0.059 | 0.026 | 0.416 |
| Total number of observations | 38798 | ||
| Number of reflections | 7288 | ||
| <I/σ(I)> | 12.4 | ||
| Completeness [%] | 98.7 | 89.2 | 95.9 |
| Redundancy | 5.3 | 4.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 2 M ammonium sulphate, 0.1 M NaCl, 0.1 M Tris.HCl pH 8.0 |
