7FTZ
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid
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 | 2019-02-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00003 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 219.007, 46.955, 88.973 |
Unit cell angles | 90.00, 110.62, 90.00 |
Refinement procedure
Resolution | 83.270 - 2.500 |
R-factor | 0.226 |
Rwork | 0.223 |
R-free | 0.27200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 83.270 | 83.270 | 2.570 |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.106 | 0.038 | 2.290 |
Rmeas | 0.124 | 0.045 | 2.663 |
Total number of observations | 110331 | ||
Number of reflections | 29674 | 368 | 2153 |
<I/σ(I)> | 7.47 | 24.08 | 0.57 |
Completeness [%] | 99.2 | 97.6 | 98.2 |
Redundancy | 3.718 | 3.378 | 3.775 |
CC(1/2) | 0.997 | 0.998 | 0.255 |
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. |