9EZ7

BsmI (Nicking top mutant) crystallized with Ca2+ and cognate dsDNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	98.550, 132.989, 63.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.450 - 2.031
R-factor	0.2004
Rwork	0.199
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	autoPROC (1.0.5)
Data scaling software	autoPROC (1.0.5)
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.179	2.200
High resolution limit [Å]	2.031	2.031
Rmerge	0.297	2.389
Number of reflections	39820	39820
<I/σ(I)>	7.9	1.5
Completeness [%]	93.1	69.5
Redundancy	14.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100 mM MES, pH 6.5 100 mM CaCl2 25% PEG400 35% Guanidine HCl