7FTS
Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide
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 | 2018-11-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 45.676, 59.423, 163.946 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.112 - 2.215 |
R-factor | 0.2226 |
Rwork | 0.219 |
R-free | 0.28140 |
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 (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 81.970 | 48.112 | 2.270 |
High resolution limit [Å] | 2.220 | 9.910 | 2.220 |
Rmerge | 0.069 | 0.034 | |
Rmeas | 0.075 | 0.038 | |
Total number of observations | 160531 | ||
Number of reflections | 22835 | 320 | 1491 |
<I/σ(I)> | 10.74 | 31.54 | |
Completeness [%] | 99.0 | 98.8 | 87.6 |
Redundancy | 7.03 | 5.647 | 6.702 |
CC(1/2) | 0.999 | 0.999 | 0.389 |
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 |