6IF0
Crystal structure of CERT START domain in complex with compound D16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-05 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 59.825, 59.825, 152.593 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.800 |
| R-factor | 0.1975 |
| Rwork | 0.195 |
| R-free | 0.23940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.619 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC (5.8.0230) |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.300 | 42.300 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.078 | 0.025 | 0.768 |
| Rmeas | 0.085 | 0.027 | 0.837 |
| Rpim | 0.033 | 0.011 | 0.329 |
| Total number of observations | 171003 | ||
| Number of reflections | 26600 | 283 | 1517 |
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 6.4 | 5.3 | 6.4 |
| CC(1/2) | 0.998 | 0.999 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293 | 0.1M trisodium citrate/HCL buffer, pH 5.9 containing 24% PEG3350 and 0.2% n-octyl-beta-D-glucoside |
