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 |