8OWP
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(4-hydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.816, 76.409, 143.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.818 - 1.993 |
R-factor | 0.2033 |
Rwork | 0.199 |
R-free | 0.25380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.163 |
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] | 76.410 | 2.100 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.102 | 0.840 |
Rmeas | 0.110 | 0.906 |
Rpim | 0.041 | 0.334 |
Total number of observations | 387121 | 46982 |
Number of reflections | 54112 | 6677 |
<I/σ(I)> | 12.2 | 2.2 |
Completeness [%] | 93.9 | |
Redundancy | 7.2 | 7 |
CC(1/2) | 0.996 | 0.724 |
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 |