6LRC

Human cGAS catalytic domain bound with the inhibitor PF-06928215

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	207.004, 45.652, 85.875
Unit cell angles	90.00, 111.56, 90.00

Refinement procedure

Resolution	36.860 - 1.831
R-factor	0.1877
Rwork	0.186
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.007
RMSD bond angle	0.859
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.110	0.058	1.181
Rmeas	0.119	0.064	1.317
Rpim	0.047	0.025	0.572
Total number of observations	456405
Number of reflections	71799	3766	3555
<I/σ(I)>	5.9
Completeness [%]	100.0	99.8	100
Redundancy	6.4	6.4	5.1
CC(1/2)		0.995	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)