7FU9
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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 | 2019-03-29 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999890 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 47.656, 58.578, 126.008 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.119 - 1.668 |
R-factor | 0.198 |
Rwork | 0.195 |
R-free | 0.25840 |
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 (1.15rc1_3423) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.580 | 53.119 | 1.710 |
High resolution limit [Å] | 1.670 | 7.460 | 1.670 |
Rmerge | 0.094 | 0.062 | 5.651 |
Rmeas | 0.102 | 0.067 | 6.179 |
Total number of observations | 270527 | ||
Number of reflections | 41967 | 558 | 3046 |
<I/σ(I)> | 7.95 | 25.93 | 0.29 |
Completeness [%] | 99.9 | 99.3 | 99.8 |
Redundancy | 6.446 | 5.805 | 6.096 |
CC(1/2) | 0.998 | 0.997 | 0.195 |
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 |