6BHG
Crystal structure of SETDB1 with a modified H3 peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-25 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97944 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.709, 72.363, 52.501 |
| Unit cell angles | 90.00, 104.75, 90.00 |
Refinement procedure
| Resolution | 41.560 - 1.450 |
| R-factor | 0.1352 |
| Rwork | 0.133 |
| R-free | 0.17610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | earlier version of coordinates of nearly isomorphous crystal structure (see PDB entry 6BHE) |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.662 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.560 | 41.560 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.035 | 0.019 | 0.826 |
| Rmeas | 0.042 | 0.022 | 1.025 |
| Rpim | 0.022 | 0.012 | 0.594 |
| Total number of observations | 196395 | 1179 | 6838 |
| Number of reflections | 53270 | ||
| <I/σ(I)> | 19.9 | 68.9 | 1.4 |
| Completeness [%] | 99.3 | 98.9 | 93.1 |
| Redundancy | 3.7 | 3.4 | 2.8 |
| CC(1/2) | 1.000 | 0.999 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 291 | 20% PEG5000 MME, 0.1 M Bis-Tris |
