7P6N
ROCK2 IN COMPLEX WITH COMPOUND 12
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 | 2017-05-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99998 |
| Spacegroup name | P 1 |
| Unit cell lengths | 95.902, 101.596, 102.755 |
| Unit cell angles | 83.92, 73.64, 77.71 |
Refinement procedure
| Resolution | 99.150 - 3.000 |
| R-factor | 0.1859 |
| Rwork | 0.185 |
| R-free | 0.28790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.907 |
| 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] | 99.150 | 3.250 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.068 | 0.710 |
| Rmeas | 0.096 | 0.019 |
| Number of reflections | 68934 | 236 |
| <I/σ(I)> | 9.7 | 0.9 |
| Completeness [%] | 94.7 | 93.7 |
| Redundancy | 1.7 | 1.6 |
| CC(1/2) | 0.996 | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.25 | 293 | PEG6000, LiCl, MES/NaOH |
