6TH2
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.502, 76.837, 149.055 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.948 - 1.844 |
R-factor | 0.1773 |
Rwork | 0.176 |
R-free | 0.20170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qji |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.2) |
Phasing software | PHASER (2.8.1) |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.300 | 68.300 | 1.940 |
High resolution limit [Å] | 1.840 | 5.830 | 1.840 |
Rmerge | 0.042 | 0.021 | 0.414 |
Rmeas | 0.045 | 0.023 | 0.466 |
Rpim | 0.016 | 0.008 | 0.208 |
Total number of observations | 552418 | 19091 | 44751 |
Number of reflections | 75835 | 2645 | 10396 |
<I/σ(I)> | 26 | 75.5 | 2.6 |
Completeness [%] | 99.3 | 99.9 | 95.2 |
Redundancy | 7.3 | 7.2 | 4.3 |
CC(1/2) | 1.000 | 1.000 | 0.878 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 20% w/v PEG 8000 0.1M MES pH 6.0 0.2 M calcium acetate |