4WS2
Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 6-aminouracil, Form I
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site | RRCAT INDUS-2 |
Beamline | PX-BL21 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-10 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97947 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 38.960, 64.100, 45.250 |
Unit cell angles | 90.00, 112.55, 90.00 |
Refinement procedure
Resolution | 17.510 - 1.130 |
R-factor | 0.12918 |
Rwork | 0.128 |
R-free | 0.15589 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a7n |
RMSD bond length | 0.013 |
RMSD bond angle | 1.764 |
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] | 17.500 | 1.190 |
High resolution limit [Å] | 1.130 | 1.130 |
Rmerge | 0.076 | 0.399 |
Number of reflections | 71969 | |
<I/σ(I)> | 9.8 | 3.3 |
Completeness [%] | 94.2 | 90.7 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 293 | Sodium citrate tribasic dihydrate |