7FUG
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 | P 1 21 1 |
Unit cell lengths | 42.350, 156.610, 58.390 |
Unit cell angles | 90.00, 93.48, 90.00 |
Refinement procedure
Resolution | 46.753 - 2.106 |
R-factor | 0.2012 |
Rwork | 0.199 |
R-free | 0.25300 |
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] | 54.620 | 46.753 | 2.160 |
High resolution limit [Å] | 2.110 | 9.420 | 2.110 |
Rmerge | 0.057 | 0.019 | 3.524 |
Rmeas | 0.068 | 0.023 | 4.198 |
Total number of observations | 149493 | ||
Number of reflections | 43600 | 511 | 3209 |
<I/σ(I)> | 9.92 | 44.19 | 0.32 |
Completeness [%] | 99.5 | 98.8 | 98.8 |
Redundancy | 3.429 | 3.168 | 3.339 |
CC(1/2) | 0.999 | 0.999 |
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 |