7FTU
Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-[4-(4-chlorophenyl)sulfonylphenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
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 | 2018-12-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000020 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 50.027, 60.216, 126.432 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.220 - 1.650 |
R-factor | 0.2077 |
Rwork | 0.206 |
R-free | 0.24710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.131 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 63.220 | 63.220 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.056 | 0.023 | 3.796 |
Rmeas | 0.061 | 0.026 | 4.344 |
Total number of observations | 281108 | ||
Number of reflections | 45593 | 622 | 2696 |
<I/σ(I)> | 13.24 | 49.65 | 0.32 |
Completeness [%] | 97.3 | 99.7 | 79.2 |
Redundancy | 6.166 | 5.309 | 4.12 |
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 |