2V2E
Structure of isoniazid (INH) bound to cytochrome c peroxidase mutant N184R Y36A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.147, 75.130, 106.864 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.280 - 1.680 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v23 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.131 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.280 | 1.770 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.030 | 0.130 |
| Number of reflections | 38990 | |
| <I/σ(I)> | 27.4 | 5.8 |
| Completeness [%] | 81.9 | 20.3 |
| Redundancy | 3.3 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICRODIALYSIS | 6 | MICRODIALYSIS INTO 50MM POTASSIUM PHOSPHATE, PH 6.0 CONTAINING 30% V/V MPD. ISONIAZID WAS DISSOLVED INTO THE MOTHER LIQUOR (300MM) AND SOAKED INTO THE CRYSTAL. |
