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 |