7FUF
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 | 2019-05-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000020 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 45.477, 59.582, 165.118 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.582 - 1.919 |
R-factor | 0.205 |
Rwork | 0.203 |
R-free | 0.24510 |
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] | 82.560 | 59.582 | 1.970 |
High resolution limit [Å] | 1.920 | 8.580 | 1.920 |
Rmerge | 0.051 | 0.026 | 3.103 |
Rmeas | 0.056 | 0.030 | 3.374 |
Total number of observations | 213234 | ||
Number of reflections | 35251 | 479 | 2582 |
<I/σ(I)> | 12.32 | 35.1 | 0.51 |
Completeness [%] | 99.8 | 99.2 | 99.9 |
Redundancy | 6.049 | 5.344 | 6.483 |
CC(1/2) | 0.998 | 0.997 | 0.472 |
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 |