7AG4
Crystal structure of active site mutant of SQ Isomerase (YihS-H248A) from Salmonella enterica in complex with sulfofructose (SF)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-14 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 87.818, 136.827, 230.036 |
| Unit cell angles | 90.00, 95.35, 90.00 |
Refinement procedure
| Resolution | 52.010 - 2.130 |
| R-factor | 0.1815 |
| Rwork | 0.180 |
| R-free | 0.20080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zbl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.462 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.130 | 53.130 | 2.170 |
| High resolution limit [Å] | 2.130 | 11.670 | 2.130 |
| Rmerge | 0.111 | 0.055 | 0.512 |
| Rmeas | 0.127 | 0.064 | 0.590 |
| Rpim | 0.060 | 0.032 | 0.289 |
| Total number of observations | 653136 | 3854 | 31168 |
| Number of reflections | 150876 | 956 | 7466 |
| <I/σ(I)> | 7.2 | 14.7 | 2.3 |
| Completeness [%] | 100.0 | 98.9 | 99.9 |
| Redundancy | 4.3 | 4 | 4.2 |
| CC(1/2) | 0.993 | 0.990 | 0.814 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% PEG 3350, 0.1 M Tris pH8.5 |
