6C89
NDM-1 Beta-Lactamase Exhibits Differential Active Site Sequence Requirements for the Hydrolysis of Penicillin versus Carbapenem Antibiotics
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-09-22 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 46.167, 68.861, 68.441 |
Unit cell angles | 92.23, 77.03, 91.84 |
Refinement procedure
Resolution | 37.236 - 1.750 |
R-factor | 0.158241721583 |
Rwork | 0.156 |
R-free | 0.19952 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.005 |
RMSD bond angle | 0.767 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | phenix.refine (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.668 | 1.813 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.053 | 0.325 |
Number of reflections | 75377 | 4529 |
<I/σ(I)> | 17.6 | |
Completeness [%] | 91.1 | 54.76 |
Redundancy | 2.3 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 0.2 M LiCl, 0.1 M HEPES, pH7.0, 20% (w/v) PEG6000 |