6ULL
BshB from Bacillus subtilis complexed with a substrate analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-07-30 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 99.539, 99.539, 184.870 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 63.043 - 1.450 |
| R-factor | 0.1672 |
| Rwork | 0.166 |
| R-free | 0.19670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6p2t |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.774 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.043 | 1.606 |
| High resolution limit [Å] | 1.448 | 1.450 |
| Rmerge | 0.094 | 1.649 |
| Rpim | 0.025 | 0.416 |
| Number of reflections | 42105 | 2105 |
| <I/σ(I)> | 15.3 | 1.8 |
| Completeness [%] | 94.2 | 77.5 |
| Redundancy | 14.7 | 16.6 |
| CC(1/2) | 0.999 | 0.747 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.05 M HEPES, 0.75 M lithium sulfate monohydrate, 0.025 M NaCl, 0.5 mM GlcN-(hydroxamic acid)-mal |
