8GB1
Crystal structure of SAMHD1 dimer bound to deoxyguanosine linked inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9201 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.783, 144.040, 200.318 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.170 - 2.460 |
R-factor | 0.1935 |
Rwork | 0.192 |
R-free | 0.23560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.679 |
Data reduction software | DIMPLE |
Data scaling software | DIMPLE |
Phasing software | MOLREP (11.9.02) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 117.300 | 2.560 |
High resolution limit [Å] | 2.410 | 2.410 |
Rmerge | 0.190 | 2.760 |
Rpim | 0.081 | 0.940 |
Number of reflections | 83225 | 8205 |
<I/σ(I)> | 6.2 | 0.9 |
Completeness [%] | 96.3 | 96.29 |
Redundancy | 6.5 | 6.9 |
CC(1/2) | 0.990 | 0.350 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML. Soak 1 uL of 1 mM compound |