6E06
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine triphosphate solved by precipitant-ligand exchange (crystals grown in citrate precipitant)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-06-28 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.680, 105.700, 153.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.963 - 2.500 |
| R-factor | 0.2203 |
| Rwork | 0.217 |
| R-free | 0.28800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6cve |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.301 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 56.680 | 56.680 | 2.600 |
| High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
| Rmerge | 0.432 | 0.045 | 3.646 |
| Rmeas | 0.449 | 0.047 | 3.796 |
| Rpim | 0.122 | 0.013 | 1.041 |
| Total number of observations | 428391 | ||
| Number of reflections | 32594 | 806 | 3577 |
| <I/σ(I)> | 7.1 | ||
| Completeness [%] | 99.7 | 99.5 | 98.7 |
| Redundancy | 13.1 | 11.2 | 12.9 |
| CC(1/2) | 0.990 | 0.999 | 0.420 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289.15 | 0.7 M NaCitrate, 0.1 M Imidazole pH 7.0 with 20% glycerol |
