7BUJ

mcGAS bound with pppGpG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97892
Spacegroup name	P 1 21 1
Unit cell lengths	47.798, 109.632, 75.501
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	47.708 - 2.130
R-factor	0.2192
Rwork	0.216
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k96
Data reduction software	HKL-2000 (v715)
Data scaling software	HKL-2000 (v715)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.075	0.043	0.695
Rmeas	0.082	0.046	0.778
Rpim	0.031	0.018	0.339
Total number of observations	266589
Number of reflections	42079	2185	1903
<I/σ(I)>	5.1
Completeness [%]	98.4	99.5	89.1
Redundancy	6.3	6.8	4.5
CC(1/2)		0.998	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15 M Ammonium sulfate, 0.1 M Sodium HEPES, 20 % w/v PEG-4000, pH 6.8