8CG9
Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.522, 57.148, 113.903 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.080 - 1.680 |
R-factor | 0.2233 |
Rwork | 0.223 |
R-free | 0.23130 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.004 |
RMSD bond angle | 0.638 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | REFMAC |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.190 | 1.720 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.173 | 8.043 |
Rpim | 1.664 | |
Number of reflections | 39243 | 2843 |
<I/σ(I)> | 13.6 | 1.4 |
Completeness [%] | 100.0 | |
Redundancy | 25.4 | |
CC(1/2) | 0.999 | 0.708 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 280 | 30% PEG 1000, 0.1M MIB buffer |