7YHC
Crystal structure of VIM-2 MBL in complex with 3-(4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl)phthalic 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 | 2020-05-25 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.240, 246.239, 88.285 |
| Unit cell angles | 90.00, 93.95, 90.00 |
Refinement procedure
| Resolution | 19.828 - 2.153 |
| R-factor | 0.1735 |
| Rwork | 0.172 |
| R-free | 0.21730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jn6 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.841 |
| Data reduction software | XDS |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.870 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.074 | 0.346 |
| Number of reflections | 91180 | 8308 |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 99.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.998 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350 |
