7FU6
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-benzyl-6-(2-chloro-4-methylphenyl)indazole-4-carboxylic 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 | 2019-03-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 162.550, 44.830, 59.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.280 - 2.370 |
R-factor | 0.234 |
Rwork | 0.233 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
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] | 81.270 | 81.280 | 2.430 |
High resolution limit [Å] | 2.370 | 10.600 | 2.370 |
Rmerge | 0.041 | 0.018 | 2.881 |
Rmeas | 0.045 | 0.020 | 3.116 |
Total number of observations | 118579 | ||
Number of reflections | 18265 | 255 | 1281 |
<I/σ(I)> | 17.53 | 61.55 | 0.44 |
Completeness [%] | 99.9 | 98.1 | 99.6 |
Redundancy | 6.492 | 4.784 | 6.845 |
CC(1/2) | 1.000 | 1.000 | 0.280 |
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 |