7E65
The crystal structure of peptidoglycan peptidase in complex with inhibitor 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 5C (4A) |
| Synchrotron site | PAL/PLS |
| Beamline | 5C (4A) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-14 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9796 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.441, 91.037, 100.877 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 67.580 - 2.650 |
| R-factor | 0.2107 |
| Rwork | 0.207 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jmz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.431 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.000 | 70.000 | 2.700 |
| High resolution limit [Å] | 2.650 | 7.190 | 2.650 |
| Rmerge | 0.184 | 0.064 | 0.948 |
| Rmeas | 0.192 | 0.067 | 0.998 |
| Rpim | 0.054 | 0.019 | 0.303 |
| Total number of observations | 191812 | ||
| Number of reflections | 15653 | 877 | 762 |
| <I/σ(I)> | 5.1 | ||
| Completeness [%] | 99.8 | 99.4 | 98.4 |
| Redundancy | 12.3 | 12.6 | 10.3 |
| CC(1/2) | 0.998 | 0.920 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 0.1 M sodium citrate tribasic dihydrate pH 5.5 and 22% PEG 1,000 |
