8C8B
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.690, 57.250, 113.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.350 - 1.460 |
| R-factor | 0.1958 |
| Rwork | 0.195 |
| R-free | 0.21720 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.726 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.120 | 1.500 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.059 | 3.108 |
| Rpim | 0.018 | 0.915 |
| Number of reflections | 57993 | 4073 |
| <I/σ(I)> | 19.4 | 0.8 |
| Completeness [%] | 98.0 | 94.8 |
| Redundancy | 13.6 | |
| CC(1/2) | 1.000 | 0.356 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
