6H5C
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1
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 | 2017-07-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 42.878, 43.844, 73.261 |
Unit cell angles | 92.26, 93.05, 119.25 |
Refinement procedure
Resolution | 38.140 - 1.140 |
R-factor | 0.15264 |
Rwork | 0.151 |
R-free | 0.18242 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uio |
RMSD bond length | 0.010 |
RMSD bond angle | 1.498 |
Data reduction software | XDS (1.0.5) |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.140 | 1.200 |
High resolution limit [Å] | 1.140 | 1.140 |
Rmerge | 0.071 | 0.670 |
Rmeas | 0.101 | 0.948 |
Rpim | 0.071 | 0.670 |
Number of reflections | 150270 | 21721 |
<I/σ(I)> | 6.3 | 1.4 |
Completeness [%] | 88.6 | 87.6 |
Redundancy | 1.8 | 1.7 |
CC(1/2) | 0.996 | 0.610 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 24% PEG 2000 MME, 100 mM HEPES |