3IMG
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9788 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.480, 71.220, 81.800 |
Unit cell angles | 90.00, 99.40, 90.00 |
Refinement procedure
Resolution | 38.490 - 1.800 |
R-factor | 0.16978 |
Rwork | 0.168 |
R-free | 0.20909 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.014 |
RMSD bond angle | 1.401 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.910 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.061 | 0.529 |
Number of reflections | 50816 | |
<I/σ(I)> | 16.6 | 2.76 |
Completeness [%] | 99.7 | 99.4 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 100-150 mM lithium sulfate, 100 mM imidazole, pH 8.0, 2-4% v/v ethanol, 10% v/v glycerol and 20 mM magnesium chloride., VAPOR DIFFUSION, HANGING DROP, temperature 293K |