6LI4
Crystal structure of MCR-1-S
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97917 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.970, 84.180, 81.400 |
| Unit cell angles | 90.00, 98.76, 90.00 |
Refinement procedure
| Resolution | 37.290 - 1.780 |
| R-factor | 0.1933 |
| Rwork | 0.191 |
| R-free | 0.23040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gov |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.831 |
| Data reduction software | XDS (Build 20180808) |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (v1.15) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.090 | 42.090 | 1.830 |
| High resolution limit [Å] | 1.780 | 7.960 | 1.780 |
| Rmerge | 0.109 | 0.067 | 0.761 |
| Rmeas | 0.119 | 0.073 | 0.823 |
| Rpim | 0.046 | 0.029 | 0.310 |
| Total number of observations | 389264 | 4207 | 29853 |
| Number of reflections | 59043 | 689 | 4319 |
| <I/σ(I)> | 8.7 | 18 | 1.8 |
| Completeness [%] | 98.5 | 97.8 | 97.4 |
| Redundancy | 6.6 | 6.1 | 6.9 |
| CC(1/2) | 0.995 | 0.992 | 0.917 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 100mM KSCN, 32% PEG 3350, 100mM Tris-HNO3, pH 8.0 |
