3IME
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX10.1 |
| Synchrotron site | SRS |
| Beamline | PX10.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.117 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.632, 71.338, 82.060 |
| Unit cell angles | 90.00, 99.51, 90.00 |
Refinement procedure
| Resolution | 27.860 - 2.390 |
| R-factor | 0.1612 |
| Rwork | 0.156 |
| R-free | 0.26140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.773 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.460 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Rmerge | 0.127 | 0.458 |
| Number of reflections | 21873 | |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 3.3 | 3.3 |
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 |
