6SFE
CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 7
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 21 1 |
Unit cell lengths | 60.144, 44.150, 84.634 |
Unit cell angles | 90.00, 95.14, 90.00 |
Refinement procedure
Resolution | 51.030 - 1.080 |
R-factor | 0.1198 |
Rwork | 0.119 |
R-free | 0.13930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uio |
RMSD bond length | 0.010 |
RMSD bond angle | 1.517 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.030 | 51.030 | 1.130 |
High resolution limit [Å] | 1.080 | 3.400 | 1.080 |
Rmerge | 0.067 | 0.032 | 0.343 |
Rmeas | 0.080 | 0.039 | 0.433 |
Rpim | 0.043 | 0.021 | 0.260 |
Number of reflections | 187841 | 6132 | 25114 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 98.1 | 97.8 | 90.4 |
Redundancy | 3.2 | 3.3 | 2.4 |
CC(1/2) | 0.998 | 0.997 | 0.835 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 30% PEG 2000 MME, 100mM HEPES pH7 |