6G60
Choline sulfatase from Ensifer (Sinorhizobium) meliloti cocrystalized with choline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-25 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9650 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 128.538, 206.898, 116.602 |
| Unit cell angles | 90.00, 110.17, 90.00 |
Refinement procedure
| Resolution | 75.183 - 1.840 |
| R-factor | 0.1703 |
| Rwork | 0.169 |
| R-free | 0.19870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.018 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 103.450 | 103.450 | 1.870 |
| High resolution limit [Å] | 1.840 | 10.080 | 1.840 |
| Rmerge | 0.040 | 0.023 | 0.501 |
| Rmeas | 0.051 | 0.028 | 0.645 |
| Rpim | 0.031 | 0.017 | 0.400 |
| Total number of observations | 563519 | 3679 | 27428 |
| Number of reflections | 411516 | 1453 | 11449 |
| <I/σ(I)> | 13.1 | 35.1 | 2 |
| Completeness [%] | 95.1 | 95.1 | 94.1 |
| Redundancy | 2.4 | 2.5 | 2.4 |
| CC(1/2) | 0.999 | 0.998 | 0.697 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.0 M Lithium sulfate, 0.1M Hepes pH 7.0 |
