6KW1
The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide 1b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 97 |
Detector technology | PIXEL |
Collection date | 2017-12-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 103.759, 79.421, 67.981 |
Unit cell angles | 90.00, 130.94, 90.00 |
Refinement procedure
Resolution | 39.191 - 1.775 |
R-factor | 0.178080634821 |
Rwork | 0.177 |
R-free | 0.20632 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ko3 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.686 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.191 | 1.839 |
High resolution limit [Å] | 1.775 | 1.775 |
Rmerge | 0.128 | |
Rmeas | 0.140 | |
Rpim | 0.055 | |
Number of reflections | 39958 | 39958 |
<I/σ(I)> | 6.38 | |
Completeness [%] | 99.1 | 99.13 |
Redundancy | 10 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 20% PEG 8000, 0.1M MES, pH 6.5, 0.1M magnesium acetate |