6PXX
Class D beta-lactamase in complex with beta-lactam antibiotic
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-31 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 105.770, 125.092, 45.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.500 |
| R-factor | 0.1522 |
| Rwork | 0.151 |
| R-free | 0.17150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.739 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.420 | 40.380 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.079 | 0.040 | 0.503 |
| Rmeas | 0.083 | 0.042 | 0.525 |
| Rpim | 0.023 | 0.012 | 0.150 |
| Total number of observations | 8771 | 56340 | |
| Number of reflections | 96537 | 697 | 4704 |
| <I/σ(I)> | 19.6 | 40.5 | 5 |
| Completeness [%] | 99.8 | 99.4 | 99.7 |
| Redundancy | 13.2 | 12.6 | 12 |
| CC(1/2) | 0.999 | 0.999 | 0.955 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1M HEPES pH 7.5-8.5, 4-10% PEG4000, and 8% 1-Butanol |
