4CNP
Structure of the Salmonella typhi type I dehydroquinase inhibited by a 3-epiquinic 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 | 2013-11-08 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.216, 44.473, 84.702 |
Unit cell angles | 90.00, 95.20, 90.00 |
Refinement procedure
Resolution | 51.170 - 1.150 |
R-factor | 0.13396 |
Rwork | 0.133 |
R-free | 0.16031 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qfe |
RMSD bond length | 0.007 |
RMSD bond angle | 1.354 |
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] | 84.350 | 1.210 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmerge | 0.050 | 0.330 |
Number of reflections | 156242 | |
<I/σ(I)> | 12.9 | 3.2 |
Completeness [%] | 98.6 | 95.9 |
Redundancy | 3.1 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.4 | 30% PEG 4000, 0.1 M CITRATE-PHOSPHATE PH 6.4 |