1GR0
myo-inositol 1-phosphate synthase from Mycobacterium tuberculosis in complex with NAD and zinc.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-09-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 116.195, 116.195, 64.544 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.790 - 1.950 |
| R-factor | 0.211 |
| Rwork | 0.211 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PARTIALLY REFINED MODEL OBTAINED FROM MAD PHASES |
| RMSD bond length | 0.006 |
| RMSD bond angle | 23.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.790 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.071 | 0.338 |
| Total number of observations | 80189 * | |
| Number of reflections | 29486 | |
| <I/σ(I)> | 7.7 | 2.8 |
| Completeness [%] | 89.9 * | 86.6 * |
| Redundancy | 2.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7 | OPTIMAL CRYSTALLISATION CONDITIONS: PEG 4000 (6.2-6.7% W/V), SODIUM CACODYLATE (50MM, PH7.0), CALCIUM ACETATE (100MM)., pH 7.00 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG4000 | 6.2-6.7 (%(w/v)) | |
| 2 | 1 | reservoir | sodium cacodylate | 50 (mM) | pH7.0 |
| 3 | 1 | reservoir | calcium acetate | 100 (mM) | |
| 4 | 1 | drop | NAD | 0.400 (mM) | |
| 5 | 1 | drop | PEG4000 | 5.0-5.5 (%(w/v)) | |
| 6 | 1 | drop | sodium cacodylate | 50 (mM) | pH7.0 |
| 7 | 1 | drop | calcium acetate | 100 (mM) |
