7S25
ROCK1 IN COMPLEX WITH LIGAND G4998
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-18 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.000036 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.026, 100.955, 176.219 |
| Unit cell angles | 90.00, 90.84, 90.00 |
Refinement procedure
| Resolution | 176.200 - 2.337 |
| R-factor | 0.2398 |
| Rwork | 0.239 |
| R-free | 0.27060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Prior internal model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 176.200 | 176.200 | 2.460 |
| High resolution limit [Å] | 2.337 | 7.390 | 2.340 |
| Rmerge | 0.039 | 0.024 | 0.903 |
| Rmeas | 0.044 | 0.027 | 1.030 |
| Rpim | 0.021 | 0.012 | 0.488 |
| Total number of observations | 12074 | 51992 | |
| Number of reflections | 83265 | 2762 | 12314 |
| <I/σ(I)> | 16.2 | 47 | 1.7 |
| Completeness [%] | 98.3 | 99.3 | 99.6 |
| Redundancy | 4.3 | 4.4 | 4.2 |
| CC(1/2) | 0.999 | 0.999 | 0.662 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 15-17% PEG 5K MME, 0.1 M HEPES/NaOH pH 7.5, 5% (v/v) tacsimate pH 7.5 |
