4UIO
Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-17 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 67.399, 42.327, 84.828 |
Unit cell angles | 90.00, 105.13, 90.00 |
Refinement procedure
Resolution | 37.630 - 1.350 |
R-factor | 0.17525 |
Rwork | 0.174 |
R-free | 0.21413 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qfe |
RMSD bond length | 0.010 |
RMSD bond angle | 1.469 |
Data reduction software | XDS |
Data scaling software | SCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.480 | 1.420 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.070 | 0.400 |
Number of reflections | 50525 | |
<I/σ(I)> | 12.8 | 3.5 |
Completeness [%] | 99.3 | 99.3 |
Redundancy | 3.6 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | 25% (W/V) PEG 3350, 0.1 M BIS-TRIS PH 5.5, 0.2 M MAGNESIUM CHLORIDE |