6NWG
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 3a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-08-15 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.322, 106.879, 152.761 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.970 - 1.939 |
R-factor | 0.2001 |
Rwork | 0.198 |
R-free | 0.24330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6cve |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.370 | 47.370 | 1.980 |
High resolution limit [Å] | 1.940 | 9.100 | 1.940 |
Rmerge | 0.062 | 0.033 | 0.727 |
Rmeas | 0.064 | 0.034 | 0.758 |
Rpim | 0.017 | 0.010 | 0.209 |
Total number of observations | 927834 | 9081 | 55364 |
Number of reflections | 68983 | 775 | 4398 |
<I/σ(I)> | 17.7 | 46.9 | 2.5 |
Completeness [%] | 99.7 | 99.1 | 96.2 |
Redundancy | 13.5 | 11.7 | 12.6 |
CC(1/2) | 1.000 | 0.999 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 0.7 M sodium citrate, 0.1 M Tris pH 7 and 20% glycerol. Ligand complex was generated via precipitant-ligand exchange |