6D9T
BshA from Staphylococcus aureus complexed with UDP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-28 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 2 3 |
| Unit cell lengths | 135.380, 135.380, 135.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.269 - 2.000 |
| R-factor | 0.1692 |
| Rwork | 0.168 |
| R-free | 0.18840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5d01 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.872 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.270 | 55.270 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
| Rmerge | 0.125 | 0.050 | 0.651 |
| Rmeas | 0.140 | 0.056 | 0.729 |
| Rpim | 0.062 | 0.026 | 0.324 |
| Total number of observations | 280701 | ||
| Number of reflections | 55977 | 698 | 4133 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 5 | 4.4 | 5 |
| CC(1/2) | 0.995 | 0.996 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 10% (v/v) Jeffamine ED-2001 0.05 M imidazole 10 mM HEPES 25 mM NaCl |
