7QE2
Crystal structure of D-glucuronic acid bound to SN243
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-23 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 |
Unit cell lengths | 63.230, 82.180, 93.180 |
Unit cell angles | 66.74, 89.26, 89.34 |
Refinement procedure
Resolution | 48.306 - 2.150 |
R-factor | 0.1982 |
Rwork | 0.196 |
R-free | 0.23950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7qe1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.310 | 48.310 | 2.210 |
High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
Rmerge | 0.107 | 0.039 | 1.650 |
Rmeas | 0.126 | 0.045 | 1.930 |
Rpim | 0.067 | 0.023 | 0.996 |
Total number of observations | 325221 | 3580 | 25025 |
Number of reflections | 91233 | 957 | 6740 |
<I/σ(I)> | 7.1 | 23.2 | 0.9 |
Completeness [%] | 97.3 | 91.1 | 97.3 |
Redundancy | 3.6 | 3.7 | 3.7 |
CC(1/2) | 0.995 | 0.998 | 0.353 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550 |