7FTI
Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-(4-fluorophenyl)-2-methylpyrazole-3-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 | 2017-11-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 164.050, 44.710, 59.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.030 - 2.000 |
R-factor | 0.229 |
Rwork | 0.227 |
R-free | 0.27200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
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] | 82.020 | 82.030 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.054 | 0.017 | 1.938 |
Rmeas | 0.058 | 0.019 | 2.111 |
Total number of observations | 204969 | ||
Number of reflections | 29826 | 412 | 2218 |
<I/σ(I)> | 16.6 | 57.47 | 0.84 |
Completeness [%] | 98.0 | 99.3 | 100 |
Redundancy | 6.872 | 6.359 | 6.455 |
CC(1/2) | 1.000 | 1.000 | 0.209 |
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. |