7DUE
Crystal structure of VIM-2 MBL in complex with (R)-1-(sec-butyl)-1H-imidazole-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 195 |
Detector technology | PIXEL |
Collection date | 2019-11-04 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 100.974, 79.599, 67.251 |
Unit cell angles | 90.00, 129.88, 90.00 |
Refinement procedure
Resolution | 39.800 - 1.799 |
R-factor | 0.1703 |
Rwork | 0.168 |
R-free | 0.20620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lca |
RMSD bond length | 0.019 |
RMSD bond angle | 0.828 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.799 | 4.880 | 1.800 |
Rmerge | 0.102 | 0.089 | 0.203 |
Rmeas | 0.111 | 0.096 | 0.220 |
Rpim | 0.042 | 0.036 | 0.082 |
Number of reflections | 37791 | 1934 | 1873 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 99.8 | 99.3 | 100 |
Redundancy | 6.9 | 7 | 7.1 |
CC(1/2) | 0.988 | 0.975 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Magnesium Formate, 21%-27% (v/v) Polyethylene glycol 3350 |