7FUL
Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-[3-(methanesulfonamido)propyl]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 | 2019-06-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999820 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 47.821, 59.735, 125.826 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 62.913 - 2.296 |
R-factor | 0.1946 |
Rwork | 0.191 |
R-free | 0.27320 |
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 (1.16rc1_3531) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.910 | 62.913 | 2.360 |
High resolution limit [Å] | 2.300 | 10.270 | 2.300 |
Rmerge | 0.153 | 0.036 | 1.732 |
Rmeas | 0.167 | 0.040 | 2.006 |
Total number of observations | 102546 | ||
Number of reflections | 16696 | 236 | 1122 |
<I/σ(I)> | 7.73 | 32.39 | 0.57 |
Completeness [%] | 99.4 | 97.9 | 93.7 |
Redundancy | 6.142 | 4.932 | 3.747 |
CC(1/2) | 0.997 | 0.998 | 0.224 |
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. |