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 |