4WS5
Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 5-nitrouracil, Form III
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.520, 60.020, 74.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.520 - 1.400 |
| R-factor | 0.12214 |
| Rwork | 0.120 |
| R-free | 0.16033 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a7n |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.997 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.520 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.067 | 0.479 |
| Number of reflections | 41836 | |
| <I/σ(I)> | 20.3 | 3.8 |
| Completeness [%] | 99.6 | 97.2 |
| Redundancy | 10.6 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.5 | 293 | Sodium acetate trihydrate, Sodium cacodylate trihydrate, PEG 8000, Jeffamine M-600 |
