7FUD
Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-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 | 2019-05-03 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000050 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 218.340, 45.440, 88.960 |
Unit cell angles | 90.00, 113.74, 90.00 |
Refinement procedure
Resolution | 53.465 - 2.026 |
R-factor | 0.1973 |
Rwork | 0.194 |
R-free | 0.24880 |
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] | 81.440 | 53.465 | 2.080 |
High resolution limit [Å] | 2.030 | 9.060 | 2.030 |
Rmerge | 0.052 | 0.017 | 2.894 |
Rmeas | 0.062 | 0.021 | 3.434 |
Total number of observations | 175932 | ||
Number of reflections | 52253 | 635 | 3792 |
<I/σ(I)> | 11.73 | 50.16 | 0.38 |
Completeness [%] | 99.2 | 97.2 | 97.6 |
Redundancy | 3.367 | 2.964 | 3.384 |
CC(1/2) | 0.999 | 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 |