5SO3
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with JKH100B
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 | 2019-05-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97628 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.770, 65.440, 84.510 |
| Unit cell angles | 90.00, 93.68, 90.00 |
Refinement procedure
| Resolution | 49.080 - 1.490 |
| R-factor | 0.1718 |
| Rwork | 0.170 |
| R-free | 0.19820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.760 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.030 | 49.030 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.049 | 0.024 | 0.714 |
| Rmeas | 0.058 | 0.029 | 0.911 |
| Rpim | 0.031 | 0.015 | 0.555 |
| Total number of observations | 374640 | 5023 | 12950 |
| Number of reflections | 114620 | ||
| <I/σ(I)> | 12.8 | 38.3 | 1.2 |
| Completeness [%] | 93.6 | 98.8 | 59.6 |
| Redundancy | 3.3 | 3.5 | 2.4 |
| CC(1/2) | 0.999 | 0.999 | 0.454 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.20M ammonium formate, 26% PEG3350 |
