6NFD
beta-lactamase SHV-11 from Klebsiella pneumoniae strain NTUH-K2044
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-16 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 50.158, 123.543, 124.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.880 - 1.170 |
| R-factor | 0.1188 |
| Rwork | 0.118 |
| R-free | 0.13490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mbf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.643 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.880 | 43.880 | 1.190 |
| High resolution limit [Å] | 1.170 | 3.180 | 1.170 |
| Rmerge | 0.100 | 0.061 | 0.678 |
| Rmeas | 0.105 | 0.064 | 0.785 |
| Rpim | 0.032 | 0.019 | 0.381 |
| Number of reflections | 128222 | 6863 | 5166 |
| <I/σ(I)> | 6.3 | 1.33 | |
| Completeness [%] | 98.2 | 99.7 | 80 |
| Redundancy | 9.7 | 10.8 | 3.2 |
| CC(1/2) | 0.998 | 0.681 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 25% PEG 1500, 0.1 M SPG buffer |
