8OWR
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
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) | 0.97950 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.546, 77.172, 149.182 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 74.591 - 2.439 |
R-factor | 0.218 |
Rwork | 0.214 |
R-free | 0.28360 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.097 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2947: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 74.591 | 2.570 |
High resolution limit [Å] | 2.439 | 2.440 |
Rmerge | 0.244 | 0.855 |
Rmeas | 0.253 | 0.912 |
Rpim | 0.067 | 0.316 |
Total number of observations | 39803 | |
Number of reflections | 33723 | 4856 |
<I/σ(I)> | 12.5 | 2.4 |
Completeness [%] | 100.0 | |
Redundancy | 13.7 | 8.2 |
CC(1/2) | 0.996 | 0.781 |
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 0.2M calcium acetate |