7F44
Crystal structure of Moraxella catarrhalis enoyl-ACP-reductase (FabI) in complex with the cofactor NAD
Replaces: 6IWLExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-08 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 76.500, 76.500, 99.725 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.590 - 2.120 |
| R-factor | 0.1992 |
| Rwork | 0.196 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7CPG |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.370 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.700 | 47.550 | 2.190 |
| High resolution limit [Å] | 2.120 | 8.210 | 2.120 |
| Rmerge | 0.048 | 0.022 | 2.877 |
| Rmeas | 0.051 | 0.023 | 3.015 |
| Rpim | 0.015 | 0.008 | 0.890 |
| Total number of observations | 3143 | 18674 | |
| Number of reflections | 17427 | 363 | 1663 |
| <I/σ(I)> | 22.3 | 71.7 | 0.8 |
| Completeness [%] | 99.9 | 98.4 | 99.7 |
| Redundancy | 11.1 | 8.7 | 11.2 |
| CC(1/2) | 1.000 | 1.000 | 0.412 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2M calcium chloride, 0.1M HEPES buffer, 22% PEG 400, 10-folds of NADH cofactor |
