7YJR
Crystal structure of MCR-1-S treated by sodium aurothiomalate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-01-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.108, 83.878, 81.713 |
| Unit cell angles | 90.00, 98.92, 90.00 |
Refinement procedure
| Resolution | 58.160 - 2.300 |
| R-factor | 0.1836 |
| Rwork | 0.181 |
| R-free | 0.22960 |
| Structure solution method | SAD |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 80.720 | 9.900 | 2.090 |
| High resolution limit [Å] | 1.980 | 6.280 | 1.980 |
| Rmerge | 0.056 | 0.031 | 0.485 |
| Rmeas | 0.067 | 0.036 | 0.578 |
| Rpim | 0.036 | 0.019 | 0.310 |
| Total number of observations | 133992 | ||
| Number of reflections | 39355 | 1419 | 5563 |
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 90.6 | 99.4 | 87.8 |
| Redundancy | 3.4 | 3.5 | 3.3 |
| CC(1/2) | 0.998 | 0.998 | 0.936 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 100mM Tris-HNO3, pH 8.0, 32% PEG 3350, 25% Glycerol, 5mM sodium aurothiomalate |
