4CNO
Structure of the Salmonella typhi Type I dehydroquinase inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-08 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.670, 39.406, 155.130 |
Unit cell angles | 90.00, 104.68, 90.00 |
Refinement procedure
Resolution | 150.070 - 1.500 |
R-factor | 0.18177 |
Rwork | 0.180 |
R-free | 0.21363 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qfe |
RMSD bond length | 0.008 |
RMSD bond angle | 1.276 |
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] | 150.070 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.040 | 0.320 |
Number of reflections | 131130 | |
<I/σ(I)> | 14.2 | 2.1 |
Completeness [%] | 88.4 | 50.7 |
Redundancy | 2.9 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.2 | 32% PEG 4000, 0.1 M NA-CITRATE PH 5.2 |