7FUI
Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
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 | 2019-05-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 50.741, 60.215, 128.577 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.990 - 1.740 |
R-factor | 0.2113 |
Rwork | 0.208 |
R-free | 0.27140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.490 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.950 | 43.990 | 1.790 |
High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
Rmerge | 0.045 | 0.025 | 3.053 |
Rmeas | 0.049 | 0.028 | 3.315 |
Total number of observations | 266967 | ||
Number of reflections | 41325 | 552 | 3025 |
<I/σ(I)> | 15.13 | 48.1 | 0.57 |
Completeness [%] | 99.9 | 98.9 | 100 |
Redundancy | 6.46 | 5.493 | 6.617 |
CC(1/2) | 0.999 | 0.999 | 0.275 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals. |