7DYY
Crystal structure of VIM-2 MBL in complex with 1-((2-aminobenzo[d]thiazol-6-yl)methyl)-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 | 2020-10-29 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.123, 45.080, 98.028 |
| Unit cell angles | 90.00, 90.06, 90.00 |
Refinement procedure
| Resolution | 51.841 - 1.798 |
| R-factor | 0.2366 |
| Rwork | 0.232 |
| R-free | 0.29810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lca |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.371 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.030 | 98.030 | 2.940 |
| High resolution limit [Å] | 1.798 | 2.940 | 1.798 |
| Rmerge | 0.482 | 0.082 | 1.178 |
| Rmeas | 0.532 | 0.093 | 1.285 |
| Rpim | 0.221 | 0.043 | 0.508 |
| Total number of observations | 2088 | 12764 | |
| Number of reflections | 26848 | 457 | 1970 |
| <I/σ(I)> | 7.5 | 11.7 | 4.5 |
| Completeness [%] | 99.7 | 97.1 | 100 |
| Redundancy | 6 | 4.6 | 6.5 |
| CC(1/2) | 0.919 | 0.989 | 0.693 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350 |
