7FUE
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-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) | 1.000020 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 45.175, 59.274, 163.376 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.720 - 2.169 |
R-factor | 0.209 |
Rwork | 0.206 |
R-free | 0.26960 |
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 (dev_3488) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 81.690 | 55.720 | 2.230 |
High resolution limit [Å] | 2.170 | 9.700 | 2.170 |
Rmerge | 0.037 | 0.022 | 2.372 |
Rmeas | 0.040 | 0.024 | 2.592 |
Total number of observations | 154142 | ||
Number of reflections | 24086 | 328 | 1740 |
<I/σ(I)> | 18.54 | 51.57 | 0.73 |
Completeness [%] | 99.8 | 97 | 100 |
Redundancy | 6.4 | 5.174 | 6.213 |
CC(1/2) | 0.999 | 0.999 | 0.218 |
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 |