8HYC
Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-(2-(thiophen-2-yl)ethyl)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 | 2021-10-07 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.053, 78.384, 131.614 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.526 - 1.151 |
| R-factor | 0.2498 |
| Rwork | 0.249 |
| R-free | 0.27650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.147 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.530 | 1.180 |
| High resolution limit [Å] | 1.151 | 1.151 |
| Number of reflections | 114363 | 1646 |
| <I/σ(I)> | 9.3 | |
| Completeness [%] | 77.6 | |
| Redundancy | 10.6 | |
| CC(1/2) | 0.999 | 0.032 |
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 |
