3ZGL
Crystal structures of Escherichia coli IspH in complex with AMBPP 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 | 112.120, 80.650, 71.090 |
Unit cell angles | 90.00, 94.63, 90.00 |
Refinement procedure
Resolution | 46.960 - 1.680 |
R-factor | 0.19001 |
Rwork | 0.187 |
R-free | 0.24179 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ke8 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.888 |
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] | 46.960 | 1.800 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.090 | 0.400 |
Number of reflections | 68152 | |
<I/σ(I)> | 9.7 | 2.8 |
Completeness [%] | 94.9 | 94.6 |
Redundancy | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 24% PEG 3350, 0.1 M BIS-TRIS PH6.5, 200 MM LISO4 |