7GQU
Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-12-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.255, 83.802, 119.624 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.140 - 1.540 |
R-factor | 0.1809 |
Rwork | 0.179 |
R-free | 0.20880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.640 | 43.140 | 1.580 |
High resolution limit [Å] | 1.540 | 6.890 | 1.540 |
Rmerge | 0.045 | 0.026 | 2.506 |
Rmeas | 0.049 | 0.028 | 2.703 |
Total number of observations | 466266 | ||
Number of reflections | 69059 | 885 | 4923 |
<I/σ(I)> | 14.65 | 50.39 | 0.62 |
Completeness [%] | 99.2 | 99 | 97.1 |
Redundancy | 6.752 | 6.121 | 7.048 |
CC(1/2) | 0.999 | 0.999 | 0.306 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 5 mg/mL protein in 20mM TRIS/HCl pH7.5, 350mM NaCl, 0.25mM TCEP, 2.5% glycerol mixed 40nL with 180nL reservoir consisting of 20 %v/v Ethylene glycol, 11 %w/v PEG8000, 0.08M MES/NaOH pH6.2, 0.08M imidazole |