7FU4
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-fluoro-4-phenylphenyl)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 | 2019-02-28 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 45.171, 59.343, 163.233 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.535 - 1.926 |
R-factor | 0.2099 |
Rwork | 0.207 |
R-free | 0.25880 |
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] | 43.530 | 43.535 | 1.980 |
High resolution limit [Å] | 1.930 | 8.610 | 1.930 |
Rmerge | 0.042 | 0.027 | 2.050 |
Rmeas | 0.046 | 0.030 | 2.222 |
Total number of observations | 223044 | ||
Number of reflections | 34187 | 465 | 2513 |
<I/σ(I)> | 17.12 | 52.78 | 0.71 |
Completeness [%] | 99.9 | 98.7 | 100 |
Redundancy | 6.524 | 5.155 | 6.748 |
CC(1/2) | 0.999 | 0.999 | 0.329 |
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. |