9LIO

Human cGAS catalytic domain bound with XL-3123

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	210.478, 45.949, 86.381
Unit cell angles	90.00, 112.68, 90.00

Refinement procedure

Resolution	78.120 - 1.920
R-factor	0.2261
Rwork	0.224
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.100	2.020
High resolution limit [Å]	1.920	1.920
Rmerge	0.114	1.835
Rmeas	0.123	2.020
Rpim	0.048	0.833
Total number of observations	389171	49744
Number of reflections	58969	8508
<I/σ(I)>	6.2	0.9
Completeness [%]	100.0
Redundancy	6.6	5.8
CC(1/2)	0.997	0.429

Crystallization Conditions

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