8HY6
Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-phenethylthiazole-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 | 2019-11-03 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.313, 79.301, 133.698 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.800 - 1.400 |
| R-factor | 0.143 |
| Rwork | 0.142 |
| R-free | 0.16430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.056 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
| Rmerge | 0.059 | 0.041 | 0.370 |
| Total number of observations | 999281 | ||
| Number of reflections | 82934 | 4496 | 3938 |
| <I/σ(I)> | 13.4 | ||
| Completeness [%] | 99.5 | 99.6 | 96.7 |
| Redundancy | 12 | 12.1 | 9.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Bis-Tris (PH 6.0), 0.2 M Lithium sulfate, 25%-37% (v/v) Polyethylene glycol 3350 |
