5K7H
Crystal structure of AibR in complex with the effector molecule isovaleryl coenzyme A
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 | 2015-04-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 61 |
| Unit cell lengths | 89.780, 89.780, 132.118 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.890 - 2.350 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.23460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5k7f |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.512 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.7) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.890 | 44.890 | 2.430 |
| High resolution limit [Å] | 2.350 | 9.100 | 2.350 |
| Rmerge | 0.072 | 0.039 | 0.765 |
| Rmeas | 0.076 | 0.042 | 0.817 |
| Rpim | 0.025 | 0.014 | 0.283 |
| Total number of observations | 230876 | 3683 | 19984 |
| Number of reflections | 25158 | ||
| <I/σ(I)> | 19.9 | 50.2 | 2.9 |
| Completeness [%] | 99.9 | 99.4 | 99.6 |
| Redundancy | 9.2 | 8.1 | 8.2 |
| CC(1/2) | 0.998 | 0.998 | 0.807 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M sodium acetate pH 4.6, 2 M sodium chloride |
