1MRN
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH BISUBSTRATE INHIBITOR (TP5A)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-01-30 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 75.460, 75.460, 133.340 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.450 |
| R-factor | 0.239 |
| Rwork | 0.236 |
| R-free | 0.28400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g3u |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.210 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.066 | 0.366 |
| Number of reflections | 8407 | 768 * |
| <I/σ(I)> | 10.2 | 9.2 |
| Completeness [%] | 95.1 * | 90.1 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6 | 290 | Ammonium sulfate, PEG600, MES, Magnesium acetate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 3.5 (mg/ml) | |
| 2 | 1 | drop | analogue 1 | 5 (mM) | |
| 3 | 1 | reservoir | ammonium sulfate | 34 (%(w/v)) | |
| 4 | 1 | reservoir | HEPES | 100 (mM) | pH6.0 |
| 5 | 1 | reservoir | PEG2000 | 2 (%(w/v)) | |
| 6 | 1 | reservoir | magnesium acetate | 20 (mM) | |
| 7 | 1 | reservoir | beta-mercaptoethanol | 0.5 (mM) |
