2QXX
Bifunctional dCTP deaminase: dUTPase from Mycobacterium tuberculosis in complex with dTTP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-11-17 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.931 |
| Spacegroup name | R 3 2 |
| Unit cell lengths | 82.640, 82.640, 82.640 |
| Unit cell angles | 70.75, 70.75, 70.75 |
Refinement procedure
| Resolution | 19.580 - 2.000 |
| R-factor | 0.164 |
| Rwork | 0.161 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xs1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.378 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.600 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.159 | 0.595 |
| Number of reflections | 22235 | |
| <I/σ(I)> | 15.01 | 4.5 |
| Completeness [%] | 98.1 | 97.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 288 | 1.9 mg/ml enzyme in 20 mM MgCl2, 5mM dTTP, 50mM HEPES pH 6.8 reservoir solution: 45% PEG 400, 200mM MgCl2, 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 288K |
