4JQC
Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 79.770, 79.770, 324.528 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.800 |
| R-factor | 0.23034 |
| Rwork | 0.228 |
| R-free | 0.27308 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qsg |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.323 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0001) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.053 | 0.061 |
| Number of reflections | 18306 | |
| <I/σ(I)> | 30.4 | 4.4 |
| Completeness [%] | 91.6 | 85 |
| Redundancy | 4.5 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | 0.1M Sodium acetate pH 4.6, 10%-15% (w/v) PEG 4000, 200mM Ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
