6QSQ
X-ray crystal structure of the R336L Vibrio alkaline phosphatase variant.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-14 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 98.082, 118.596, 83.922 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.430 - 2.000 |
| R-factor | 0.1712 |
| Rwork | 0.169 |
| R-free | 0.21820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3e2d |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.837 |
| Data reduction software | XDS |
| Data scaling software | SCALA (0.5.8) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.430 | 48.430 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.063 | 0.023 | 0.526 |
| Rmeas | 0.069 | 0.026 | 0.569 |
| Rpim | 0.027 | 0.011 | 0.216 |
| Total number of observations | 222083 | ||
| Number of reflections | 33403 | 422 | 2423 |
| <I/σ(I)> | 20.7 | ||
| Completeness [%] | 100.0 | 98.1 | 99.9 |
| Redundancy | 6.6 | 5.3 | 6.9 |
| CC(1/2) | 0.999 | 0.999 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | Reservoir conditions 20%(w/v) PEG 3350 and 0.2 M potassium formate. Protein conditions: 20 mM Tris, 1 mM MgSO4, 5 mM MgCl2, 1.3 mM desthiobiotin, 0.25 M NaCl, 15 % (v/v) ethylene glycol, pH 8.0. |
