6LTU

Crystal structure of Cas12i2 ternary complex with double Mg2+ bound in catalytic pocket

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	94.329, 123.575, 281.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.870 - 2.570
R-factor	0.2033
Rwork	0.202
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ltr
RMSD bond length	0.007
RMSD bond angle	1.062
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.610
High resolution limit [Å]	2.570	2.570
Rmerge	0.160	0.985
Rmeas	0.174	1.063
Rpim	0.066	0.395
Number of reflections	52840	2646
<I/σ(I)>	12.7	2.2
Completeness [%]	100.0	99.3
Redundancy	6.8	7.2
CC(1/2)	0.989	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.2	289	0.2 M NaCl, 0.1 M Tris pH 7.2, 18% PEG 6000