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7FTQ

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 methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2018-07-23
DetectorPSI PILATUS 6M
Wavelength(s)0.99995
Spacegroup nameP 21 21 2
Unit cell lengths126.280, 47.710, 59.800
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution44.630 - 2.080
R-factor0.215
Rwork0.213
R-free0.25300
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
RMSD bond length0.010
RMSD bond angle1.040
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareBUSTER (2.11.7)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]54.05044.6302.130
High resolution limit [Å]2.0809.3002.080
Rmerge0.0830.0431.960
Rmeas0.0900.0472.107
Total number of observations159503
Number of reflections223533081612
<I/σ(I)>11.6736.280.99
Completeness [%]99.998.199.9
Redundancy7.1365.6797.451
CC(1/2)0.9990.9980.432
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP729310-12 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

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PDB entries from 2024-05-15

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