7OFX
Crystal structure of a GH31 family sulfoquinovosidase mutant D455N from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro)
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 | 2019-07-28 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 97.534, 168.396, 100.687 |
| Unit cell angles | 90.00, 116.53, 90.00 |
Refinement procedure
| Resolution | 61.010 - 2.150 |
| R-factor | 0.1957 |
| Rwork | 0.194 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5oht |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.502 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 61.510 | 61.510 | 2.190 |
| High resolution limit [Å] | 2.150 | 11.780 | 2.150 |
| Rmerge | 0.090 | 0.037 | 0.686 |
| Rmeas | 0.109 | 0.045 | 0.829 |
| Rpim | 0.061 | 0.025 | 0.459 |
| Total number of observations | 442708 | 2666 | 22369 |
| Number of reflections | 153301 | 918 | 7729 |
| <I/σ(I)> | 8.1 | 24.6 | 1.6 |
| Completeness [%] | 97.4 | 92 | 98.9 |
| Redundancy | 2.9 | 2.9 | 2.9 |
| CC(1/2) | 0.993 | 0.996 | 0.624 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 24% PEG 3350 w/v, 0.2 M KSCN, 0.1 M Bis-Tris propane pH 6.5 |
