9J2W

Human cGAS catalytic domain bound with XL-3156

This is a non-PDB format compatible entry.

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	2021-11-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	216.292, 47.502, 87.581
Unit cell angles	90.00, 113.53, 90.00

Refinement procedure

Resolution	32.920 - 2.200
R-factor	0.2324
Rwork	0.231
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.004
RMSD bond angle	0.857
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.106	0.055	0.889
Rmeas	0.110	0.057	0.934
Rpim	0.030	0.016	0.281
Total number of observations	517408
Number of reflections	40994	4253	3743
<I/σ(I)>	6.7
Completeness [%]	97.6	97.7	90.1
Redundancy	12.6	12.7	8.8
CC(1/2)	0.997	0.999	0.911

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