7RCY
Crystal structure of C. difficile penicillin-binding protein 2 in complex with ceftobiprole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.700, 196.390, 70.970 |
| Unit cell angles | 90.00, 105.66, 90.00 |
Refinement procedure
| Resolution | 50.010 - 3.000 |
| R-factor | 0.2104 |
| Rwork | 0.207 |
| R-free | 0.26640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6g9f |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.466 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MoRDa |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.840 | 53.840 | 3.160 |
| High resolution limit [Å] | 3.000 | 9.490 | 3.000 |
| Rmerge | 0.083 | 0.037 | 0.539 |
| Rmeas | 0.103 | 0.046 | 0.677 |
| Rpim | 0.060 | 0.027 | 0.405 |
| Total number of observations | 73171 | 2672 | 10246 |
| Number of reflections | 28449 | 991 | 4018 |
| <I/σ(I)> | 9.3 | 24.3 | 2 |
| Completeness [%] | 83.9 | 89.8 | 81.6 |
| Redundancy | 2.6 | 2.7 | 2.6 |
| CC(1/2) | 0.981 | 0.955 | 0.675 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% PEG 4000, 0.2 M AmSO4, 0.1 M Na Citrate pH 5.6 |
