8X5S
Crystal structure of shikimate kinase of Mycobacterium tuberculosis complex with shikimate-3-phosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 273 |
| Detector technology | PIXEL |
| Collection date | 2022-07-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 59.424, 59.424, 102.250 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.011 - 1.726 |
| Rwork | 0.176 |
| R-free | 0.22220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2iyx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.747 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.011 | 1.756 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.063 | 1.072 |
| Rmeas | 0.067 | |
| Rpim | 0.022 | 0.369 |
| Number of reflections | 21710 | 1122 |
| <I/σ(I)> | 18.8 | |
| Completeness [%] | 96.0 | 100 |
| Redundancy | 9.1 | 9.3 |
| CC(1/2) | 0.990 | 0.913 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Ammonium sulphate 0.1 M Sodium acetate trihydrate pH - 4.6 30% PEG 2000 |
