6LI6
Crystal structure of MCR-1-S treated by Au(PEt3)Cl
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | LIQUID ANODE |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-05-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97915 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.820, 84.750, 81.600 |
Unit cell angles | 90.00, 98.17, 90.00 |
Refinement procedure
Resolution | 46.345 - 1.680 |
R-factor | 0.1805 |
Rwork | 0.179 |
R-free | 0.21010 |
Structure solution method | SAD |
Data reduction software | HKL-2000 |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.15_3459) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.350 | 10.000 | 1.720 |
High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
Rmerge | 0.060 | 0.032 | 0.804 |
Rmeas | 0.065 | 0.034 | 0.870 |
Rpim | 0.025 | 0.013 | 0.330 |
Number of reflections | 71454 | 843 | 5259 |
<I/σ(I)> | 16.4 | ||
Completeness [%] | 99.5 | 99.4 | 99.3 |
Redundancy | 6.7 | 6.2 | 6.8 |
CC(1/2) | 0.999 | 0.999 | 0.814 |
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, 2mM Au(PEt3)Cl |