7PTH
C54S mutant of choline-sulfatase from E. meliloti CECT4857 bound to choline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 93.773, 103.973, 108.966 |
| Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
| Resolution | 45.490 - 1.850 |
| R-factor | 0.1647 |
| Rwork | 0.163 |
| R-free | 0.20050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6g60 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.882 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.490 | 45.490 | 1.880 |
| High resolution limit [Å] | 1.850 | 10.130 | 1.850 |
| Rmerge | 0.098 | 0.036 | 1.198 |
| Rmeas | 0.110 | 0.042 | 1.349 |
| Rpim | 0.050 | 0.020 | 0.615 |
| Total number of observations | 746171 | 4236 | 37901 |
| Number of reflections | 161235 | 1048 | 8098 |
| <I/σ(I)> | 9.6 | 26.8 | 1.2 |
| Completeness [%] | 93.5 | 95.2 | 94.9 |
| Redundancy | 4.6 | 4 | 4.7 |
| CC(1/2) | 0.998 | 0.998 | 0.681 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M Sodium acetate trihydrate 0.1 M TRIS hydrochloride pH 8.5 30% w/v Polyethylene glycol 4K |
