8CF0
Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2
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 | 2020-02-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.313, 56.209, 112.951 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.480 - 1.760 |
R-factor | 0.2214 |
Rwork | 0.220 |
R-free | 0.25670 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.002 |
RMSD bond angle | 0.542 |
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] | 56.480 | 1.810 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.113 | 0.770 |
Rpim | 0.052 | |
Number of reflections | 33172 | 2402 |
<I/σ(I)> | 7.3 | 1.9 |
Completeness [%] | 99.9 | |
Redundancy | 6.3 | |
CC(1/2) | 0.994 | 0.489 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 30% PEG 1000, 0.1M MIB buffer |