4IJN
Crystal structure of an acetate kinase from Mycobacterium smegmatis bound to AMP and sulfate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-24 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.430, 81.910, 95.400 |
| Unit cell angles | 90.00, 96.51, 90.00 |
Refinement procedure
| Resolution | 45.740 - 1.700 |
| R-factor | 0.1747 |
| Rwork | 0.173 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r9p |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.484 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.5.2) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.740 | |
| High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
| Rmerge | 0.045 | 0.030 | 0.290 |
| Number of reflections | 91223 | 1091 | 6220 |
| <I/σ(I)> | 20.66 | 58.65 | 3.22 |
| Completeness [%] | 97.9 | 98.7 | 90.2 |
| Redundancy | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | MysmA.00640.a.A1 PS00601 at 20 mg/mL with 2 mM AMP and 2 mM MnCl2 against JCSG+ condition H7, 25% PEG 3350, 0.1 M BisTris, 0.2 M ammonium sulfate with 15% ethylene glycol as cryo-protectant, crystal tracking ID 238414h7, unique puck ID gpy2-6, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
