5GRR
Crystal structure of MCR-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.91 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.314, 62.696, 104.831 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.450 |
| R-factor | 0.1527 |
| Rwork | 0.151 |
| R-free | 0.17670 |
| Structure solution method | SAD |
| Starting model (for MR) | 4kav |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.441 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.500 |
| High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
| Rmerge | 0.078 | 0.048 | 0.809 |
| Rmeas | 0.084 | 0.052 | 0.866 |
| Rpim | 0.030 | 0.018 | 0.305 |
| Total number of observations | 434239 | ||
| Number of reflections | 55886 | ||
| <I/σ(I)> | 9.2 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 7.8 | 7.9 | 7.9 |
| CC(1/2) | 0.997 | 0.842 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 100 mM Tris-HCl, 20% (v/v) PEG 4000 |
