6NU6
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-15 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.797, 105.593, 152.523 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.339 - 2.437 |
R-factor | 0.2022 |
Rwork | 0.199 |
R-free | 0.25920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6cve |
RMSD bond length | 0.007 |
RMSD bond angle | 0.994 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.340 | 46.340 | 2.530 |
High resolution limit [Å] | 2.437 | 9.120 | 2.440 |
Rmerge | 0.079 | 0.021 | 0.908 |
Rmeas | 0.082 | 0.022 | 0.941 |
Rpim | 0.021 | 0.006 | 0.245 |
Number of reflections | 33468 | 747 | 3054 |
<I/σ(I)> | 20.2 | ||
Completeness [%] | 98.6 | 99.4 | 87.3 |
Redundancy | 14.5 | 12.2 | 14 |
CC(1/2) | 1.000 | 1.000 | 0.943 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 1.2 - 1.7 M ammonium sulfate, 0.1 M Tris pH 8, 10-15% glycerol |