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 |