6NFO

CYCLIC GMP-AMP SYNTHASE in complex with compound 20 inhibitor: 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

Replaces:  5V8J

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	218.796, 45.999, 90.339
Unit cell angles	90.00, 111.64, 90.00

Refinement procedure

Resolution	83.970 - 2.930
R-factor	0.211
Rwork	0.210
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	Aimless
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.970	3.110
High resolution limit [Å]	2.930	2.930
Number of reflections	18440
<I/σ(I)>	14.7
Completeness [%]	100.0
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PROTEIN WAS CONCENTRATED TO 6 MG/ML, AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K. CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP