6H5J
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 4
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 | 2014-09-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97925 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 42.498, 46.598, 114.491 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.530 - 1.400 |
R-factor | 0.12869 |
Rwork | 0.126 |
R-free | 0.17754 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.596 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP (11.0.05) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.530 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmeas | 0.044 | 0.437 |
Rpim | 0.017 | 0.195 |
Number of reflections | 40717 | 3409 |
<I/σ(I)> | 10.8 | 2 |
Completeness [%] | 89.4 | 52.8 |
Redundancy | 6.1 | 4.7 |
CC(1/2) | 0.999 | 0.918 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 24% PEG 4000, 0.1 M citrate/phosphate |