8JFN
Crystal structure of enoyl-ACP reductase FabI in complex with NAD+ and crotonyl-ACP from Helicobacter pylori
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9875 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.272, 101.816, 126.329 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.290 - 2.410 |
| R-factor | 0.1858 |
| Rwork | 0.183 |
| R-free | 0.23530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8jfm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.119 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
| Rmerge | 0.172 | 0.163 | 0.906 |
| Rmeas | 0.180 | 0.170 | 0.961 |
| Rpim | 0.051 | 0.049 | 0.311 |
| Total number of observations | 235980 | ||
| Number of reflections | 19566 | 2095 | 1846 |
| <I/σ(I)> | 6.2 | ||
| Completeness [%] | 99.4 | 100 | 93.8 |
| Redundancy | 12.1 | 12.7 | 7.7 |
| CC(1/2) | 0.979 | 0.972 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium citrate pH 5.5, 15% w/v PEG 6000 |
