7FUC
Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-2-(morpholin-4-ylmethyl)-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 | 2019-04-15 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 44.541, 59.435, 163.722 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.860 - 2.520 |
R-factor | 0.255 |
Rwork | 0.253 |
R-free | 0.29100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
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] | 81.860 | 81.860 | 2.590 |
High resolution limit [Å] | 2.520 | 11.270 | 2.520 |
Rmerge | 0.045 | 0.030 | 5.146 |
Rmeas | 0.050 | 0.033 | 5.582 |
Total number of observations | 96541 | ||
Number of reflections | 15323 | 210 | 1107 |
<I/σ(I)> | 14.79 | 41.91 | 0.37 |
Completeness [%] | 99.3 | 94.2 | 99 |
Redundancy | 6.3 | 4.905 | 6.693 |
CC(1/2) | 0.999 | 0.999 | 0.256 |
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 |