3V1U
Crystal structure of a beta-ketoacyl reductase FabG4 from Mycobacterium tuberculosis H37Rv complexed with NAD+ and Hexanoyl-CoA at 2.5 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 103 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-12-03 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.059, 103.059, 76.047 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 89.250 - 2.500 |
| R-factor | 0.19208 |
| Rwork | 0.190 |
| R-free | 0.24047 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q6i |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.790 |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC (5.5.0095) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 89.252 | 19.772 | 2.630 |
| High resolution limit [Å] | 2.497 | 7.900 | 2.500 |
| Rmerge | 0.021 | 0.848 | |
| Number of reflections | 16296 | ||
| <I/σ(I)> | 18.9 | 26.5 | 0.9 |
| Completeness [%] | 98.8 | 93.7 | 97.5 |
| Redundancy | 7.5 | 6.8 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 300 | 45% Polypropylene Glycol, 0.1M MES pH 6.5, 10mM Hexanoyl CoA, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
