6IEZ
Crystal structure of CERT START domain in complex with compound B16
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) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 59.861, 59.861, 152.447 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.900 |
| R-factor | 0.2037 |
| Rwork | 0.202 |
| R-free | 0.24430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.585 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC (5.8.0222) |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.080 | 47.080 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.058 | 0.022 | 0.671 |
| Rmeas | 0.063 | 0.025 | 0.733 |
| Rpim | 0.025 | 0.011 | 0.291 |
| Total number of observations | 146641 | 1434 | 8891 |
| Number of reflections | 22756 | 261 | 1436 |
| <I/σ(I)> | 8.9 | 34.6 | 1 |
| Completeness [%] | 100.0 | 99.4 | 99.7 |
| Redundancy | 6.4 | 5.5 | 6.2 |
| CC(1/2) | 0.998 | 0.994 | 0.687 |
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 |
