6XRO
Crystal structure of GlpG in complex with peptide boronate inhibitor, Ac-KRFRSMQYSA-B(OH)2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 111.710, 111.710, 124.380 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.084 - 2.300 |
| R-factor | 0.2104 |
| Rwork | 0.208 |
| R-free | 0.24740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ic8 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 0.978 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.062 | 0.714 |
| Number of reflections | 18403 | 662 |
| <I/σ(I)> | 8.5 | 1.84 |
| Completeness [%] | 94.6 | 67.8 |
| Redundancy | 5.7 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1 M Tris, pH 8.5, 3 M sodium nitrate, 15% glycerol |
