8EM1

Type IIS Restriction Endonuclease PaqCI, DNA Unbound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9762
Spacegroup name	P 43 21 2
Unit cell lengths	136.620, 136.620, 106.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.580 - 2.500
R-factor	0.2137
Rwork	0.211
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlpaFold Model
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.100	0.055	0.970
Rmeas	0.102	0.056	0.994
Rpim	0.020	0.012	0.212
Total number of observations	1313372
Number of reflections	51645	2824	2516
<I/σ(I)>	4.6
Completeness [%]	100.0	100	99.6
Redundancy	25.4	24.3	21
CC(1/2)		0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	25% w/v polyethylene glycol 3350, 0.2 M magnesium chloride hexahydrate, and 0.1 M BIS-TRIS pH 5.5