4BQS
Crystal structure of Mycobacterium tuberculosis shikimate kinase in complex with ADP and a shikimic acid derivative.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-03 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.653, 60.959, 89.976 |
| Unit cell angles | 90.00, 95.44, 90.00 |
Refinement procedure
| Resolution | 28.870 - 2.150 |
| R-factor | 0.17554 |
| Rwork | 0.172 |
| R-free | 0.23506 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g1k |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.747 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.850 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.080 | 0.340 |
| Number of reflections | 22876 | |
| <I/σ(I)> | 11.1 | 3.5 |
| Completeness [%] | 95.6 | 79.4 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | VAPOR DIFUSION, SITTING DROP, 20% (W/V) PEG 3350, 500 MM LICL AND 100 MM TRIS.HCL PH 7.8, ATP, SHIKIMIC ACID DERIVATIVE, TEMPERATURE 291 K |
