7P6P
ROCK2 IN COMPLEX WITH COMPOUND 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00004291534 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 151.029, 133.077, 92.826 |
| Unit cell angles | 90.00, 109.24, 90.00 |
Refinement procedure
| Resolution | 97.290 - 2.820 |
| R-factor | 0.2224 |
| Rwork | 0.222 |
| R-free | 0.25840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.557 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.290 | 3.070 |
| High resolution limit [Å] | 2.820 | 2.820 |
| Rmerge | 0.780 | 0.448 |
| Rmeas | 0.089 | 0.051 |
| Number of reflections | 40561 | 165 |
| <I/σ(I)> | 12.25 | 3.07 |
| Completeness [%] | 96.5 | 86.4 |
| Redundancy | 4.1 | 3.8 |
| CC(1/2) | 0.997 | 0.995 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.25 | 293 | PEG6000, LiCl, MES/NaOH |
