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7FTW

Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2018-12-06
DetectorPSI PILATUS 6M
Wavelength(s)0.999900
Spacegroup nameP 21 2 21
Unit cell lengths45.294, 59.266, 162.222
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution59.266 - 2.208
R-factor0.2142
Rwork0.212
R-free0.26080
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.14_3260)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]81.11059.2662.270
High resolution limit [Å]2.2109.8702.210
Rmerge0.0540.0192.473
Rmeas0.0580.0202.683
Total number of observations147647
Number of reflections227843181676
<I/σ(I)>16.4960.30.71
Completeness [%]99.998.899.9
Redundancy6.485.4316.639
CC(1/2)1.0000.9990.324
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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