8AB5
Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-20 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.540, 70.860, 66.000 |
| Unit cell angles | 90.00, 100.06, 90.00 |
Refinement procedure
| Resolution | 29.500 - 2.400 |
| R-factor | 0.2203 |
| Rwork | 0.217 |
| R-free | 0.27080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mt6 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.387 |
| Data reduction software | XDS (Feb 5, 2021 (BUILT 20210323)) |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.500 | 29.540 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.094 | 0.034 | 1.103 |
| Rmeas | 0.105 | 0.038 | 1.282 |
| Rpim | 0.046 | 0.017 | 0.641 |
| Total number of observations | 1629 | 5683 | |
| Number of reflections | 16528 | 341 | 1581 |
| <I/σ(I)> | 11.3 | 35.1 | 1.3 |
| Completeness [%] | 95.5 | 96.5 | 88.5 |
| Redundancy | 4.7 | 4.8 | 3.6 |
| CC(1/2) | 0.998 | 0.998 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 7.5 | 295 | 2.65 M sodium malonate pH 7.5 |
