8C8S
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
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) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.684, 57.321, 113.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.370 - 1.800 |
R-factor | 0.2138 |
Rwork | 0.212 |
R-free | 0.24630 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 0.826 |
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] | 57.320 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.143 | 2.785 |
Number of reflections | 32141 | 1897 |
<I/σ(I)> | 10.5 | 1.1 |
Completeness [%] | 100.0 | |
Redundancy | 13.5 | |
CC(1/2) | 0.998 | 0.462 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |