6THC
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
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 | 2016-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97626 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.010, 77.371, 144.351 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.176 - 2.033 |
| R-factor | 0.187 |
| Rwork | 0.184 |
| R-free | 0.24070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qji |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.977 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.14) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 77.370 | 77.370 | 2.140 |
| High resolution limit [Å] | 2.030 | 6.430 | 2.030 |
| Rmerge | 0.093 | 0.046 | 0.846 |
| Rmeas | 0.101 | 0.050 | 0.919 |
| Rpim | 0.040 | 0.020 | 0.354 |
| Total number of observations | 360758 | 11000 | 53437 |
| Number of reflections | 55496 | 1928 | 7959 |
| <I/σ(I)> | 13.1 | 31.9 | 2.4 |
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 6.5 | 5.7 | 6.7 |
| CC(1/2) | 0.998 | 0.998 | 0.738 |
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 |
