3ZGN
Crystal structures of Escherichia coli IspH in complex with TMBPP a potent inhibitor of the methylerythritol phosphate pathway
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-12 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.390, 80.570, 70.620 |
| Unit cell angles | 90.00, 94.46, 90.00 |
Refinement procedure
| Resolution | 46.870 - 1.950 |
| R-factor | 0.20736 |
| Rwork | 0.205 |
| R-free | 0.25809 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ke8 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.260 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.900 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.070 | 0.450 |
| Number of reflections | 43163 | |
| <I/σ(I)> | 11.5 | 2.5 |
| Completeness [%] | 94.1 | 99 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 24% PEG 3350, 0.1 M BIS-TRIS PH6.5, 200 MM LISO4 |
