8HX5
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-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 | 2020-04-17 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.742, 91.045, 125.690 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.703 - 2.600 |
| R-factor | 0.2063 |
| Rwork | 0.198 |
| R-free | 0.28550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dv0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.294 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
| Rmerge | 0.326 | 0.225 | 0.999 |
| Total number of observations | 205450 | ||
| Number of reflections | 17892 | 997 | 886 |
| <I/σ(I)> | 3.9 | ||
| Completeness [%] | 99.7 | 98.8 | 99.3 |
| Redundancy | 11.5 | 10.9 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium Formate, 28%-35% (v/v) Polyethylene glycol 3350 |
