7UI4

Crystal structure of the DNA preQ0 insertase DpdA

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.28149, 0.98397, 1.28268
Spacegroup name	P 21 21 2
Unit cell lengths	86.102, 141.768, 42.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.780 - 2.510
R-factor	0.1322
Rwork	0.130
R-free	0.17850
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.078
Data reduction software	XDS (vJan26, 2018)
Data scaling software	Aimless (0.7.1)
Phasing software	SOLVE (2.13)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.590	73.590	2.650
High resolution limit [Å]	2.510	7.940	2.510
Rmerge	0.103	0.035	0.964
Rmeas	0.107	0.036	1.025
Rpim	0.029	0.010	0.341
Total number of observations	207845	8251	11600
Number of reflections	16179	683	1324
<I/σ(I)>	21.8	55.8	2.3
Completeness [%]	87.1	99.9	50.4
Redundancy	12.8	12.1	8.8
CC(1/2)	0.999	0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	mixing 2 ul sample containing 4.0 mg/ml protein (81.5 uM), 0.5 mM guanine, 50 mM Tris (pH 7.5), 100 mM NaCl and 1 mM DTT with 3 ul reservoir solution containing 10% (w/v) polyethylene glycol (PEG) 8000, 8% (v/v) ethylene glycol (EG), 100 mM HEPES (pH 7.5), 0.1 mM ZnCl2, 3 mM reduced glutathione (GSH) and 3 mM oxidized glutathione (GSSG)