6T21

N-terminal domain of EcoKMcrA restriction endonuclease (NEco) in complex with T5mCGA target sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 61 2 2
Unit cell lengths	112.882, 112.882, 155.751
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.380 - 2.070
R-factor	0.161
Rwork	0.159
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r64
RMSD bond length	0.006
RMSD bond angle	1.152
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.380	2.190
High resolution limit [Å]	2.070	2.070
Rmerge	0.103	2.299
Rmeas	0.105	2.329
Number of reflections	36261	5681
<I/σ(I)>	30.17	1.98
Completeness [%]	99.5	98.6
Redundancy	38.87	38.92
CC(1/2)	1.000	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.8 ul of protein-DNA solution (436:523 uM) was mixed with 2.2 ul of the F1 condition of the PACT premier crystal screen (MDL) (0.2 M Sodium fluoride, 0.1 M Bis-Tris propane, pH 6.5, 20% PEG 3350) and cryo-protected with an addition of 25% glycerol.