1MRS
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH 5-CH2OH DEOXYURIDINE MONOPHOSPHATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2001-06-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 76.400, 76.400, 134.400 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 2.000 |
| R-factor | 0.232 |
| Rwork | 0.228 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g3u |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.190 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.082 | 0.271 |
| Number of reflections | 14739 | 1575 * |
| <I/σ(I)> | 27.8 | 18.8 |
| Completeness [%] | 89.5 | 98.6 |
| Redundancy | 6 | 5.9 |
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) |
