7FTR
Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-(4-acetylphenyl)-2-cyano-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 | 2018-08-23 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 51.061, 59.936, 125.823 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.150 - 1.640 |
R-factor | 0.219 |
Rwork | 0.217 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.910 | 29.150 | 1.680 |
High resolution limit [Å] | 1.640 | 7.330 | 1.640 |
Rmerge | 0.039 | 0.020 | 4.540 |
Rmeas | 0.042 | 0.022 | 4.956 |
Total number of observations | 336573 | ||
Number of reflections | 47091 | 629 | 2901 |
<I/σ(I)> | 16.06 | 55.85 | 0.3 |
Completeness [%] | 97.6 | 98.3 | 83 |
Redundancy | 7.147 | 5.892 | 6.141 |
CC(1/2) | 1.000 | 0.999 | 0.117 |
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 |