7FTO
Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-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 | 2018-06-14 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999990 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 44.823, 59.254, 164.477 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.240 - 2.400 |
R-factor | 0.227 |
Rwork | 0.225 |
R-free | 0.27200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
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] | 82.240 | 82.240 | 2.460 |
High resolution limit [Å] | 2.400 | 10.730 | 2.400 |
Rmerge | 0.039 | 0.023 | 2.691 |
Rmeas | 0.043 | 0.025 | 2.914 |
Total number of observations | 114393 | ||
Number of reflections | 17895 | 251 | 1299 |
<I/σ(I)> | 21.18 | 58.54 | 0.75 |
Completeness [%] | 99.9 | 97.3 | 100 |
Redundancy | 6.392 | 4.984 | 6.839 |
CC(1/2) | 0.999 | 0.999 | 0.286 |
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 |