7B4R
Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 62.962, 83.049, 56.023 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.440 - 1.400 |
| R-factor | 0.1634 |
| Rwork | 0.162 |
| R-free | 0.19430 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6qyg |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.384 |
| Data reduction software | XSCALE |
| Data scaling software | XSCALE |
| Phasing software | DIMPLE |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.440 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmeas | 0.049 | 1.180 |
| Number of reflections | 57619 | 9112 |
| <I/σ(I)> | 15.8 | 1.3 |
| Completeness [%] | 98.2 | 97.5 |
| Redundancy | 6.4 | 6.6 |
| CC(1/2) | 0.999 | 0.835 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 285 | 0.1 M LiSO4 0.1 M MES pH 6.5 20% (w/v) PEG 8K soaking 20h in 5 mM ligand 1% DMSO |
