7PTJ
C54S mutant of choline-sulfatase from E. meliloti CECT4857 bound to HEPES
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-15 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9762 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 128.521, 207.007, 116.833 |
| Unit cell angles | 90.00, 110.29, 90.00 |
Refinement procedure
| Resolution | 75.250 - 2.100 |
| R-factor | 0.1639 |
| Rwork | 0.162 |
| R-free | 0.19980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6g60 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.889 |
| 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] | 109.580 | 109.580 | 1.830 |
| High resolution limit [Å] | 2.100 | 9.860 | 1.800 |
| Rmerge | 0.068 | 0.043 | 1.606 |
| Rmeas | 0.092 | 0.059 | 2.193 |
| Rpim | 0.062 | 0.039 | 1.485 |
| Total number of observations | 306519 | 2775 | 23433 |
| Number of reflections | 157660 | 1528 | 12276 |
| <I/σ(I)> | 5.5 | 18.4 | 0.5 |
| Completeness [%] | 95.0 | 92.8 | 94.9 |
| Redundancy | 1.9 | 1.8 | 1.9 |
| CC(1/2) | 0.994 | 0.991 | 0.124 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M hepes pH7.5, 1.5M LiSO4 |
