8IA4

Crystal structure of Cas2 in complex with AcrVA5-peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	26.592, 76.391, 88.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 2.000
R-factor	0.1959
Rwork	0.193
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.911
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MoRDa
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.750	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	13960	1461
<I/σ(I)>	13.5
Completeness [%]	99.0
Redundancy	7.5
CC(1/2)	0.900	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		280	15% PEG3350, 10% glycerol and 0.1M Tris (pH 6.4)