9N3X

Crystal Structure of anti-CRISPR AcrIE7 Determined by Experimental MAD Phasing with Hg

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9753, 1.0070, 1.0088, 1.0108
Spacegroup name	P 63 2 2
Unit cell lengths	108.102, 108.102, 187.713
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.928 - 2.198
Rwork	0.191
R-free	0.22680
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	2.434
Data reduction software	XDS
Data scaling software	Aimless (0.8.2)
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.950	20.000	2.330
High resolution limit [Å]	2.198	6.540	2.200
Rmerge	0.334
Rmeas	0.342	0.070	1.630
Rpim	0.073
Number of reflections	33732	2399	10026
<I/σ(I)>	15.3	40.87	2.19
Completeness [%]	99.9	99.7	99.4
Redundancy	39.8
CC(1/2)	0.998	0.999	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.5M Na Malonate (pH 8.0), 0.1M HEPES (pH 7.5) Crystals soaked in Mother Liquor containing 1mM HgCl2 overnight before backsoaking in cryoprotectant (2.6M Na Malonate) and plunge freezing