8RLY

E. coli endonuclease IV complexed with sulfate, catalytic Fe2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	170
Detector technology	PIXEL
Collection date	2023-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.7712
Spacegroup name	P 21 21 21
Unit cell lengths	69.780, 115.980, 177.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.120 - 1.900
R-factor	0.159
Rwork	0.157
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qtw
RMSD bond length	0.010
RMSD bond angle	0.967
Data reduction software	xia2 (3.17.0)
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5190)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.120	1.920
High resolution limit [Å]	1.900	1.900
Rmerge	0.065	0.326
Rmeas	0.071	0.450
Rpim		0.308
Number of reflections	193287	372
<I/σ(I)>	14.86	1.36
Completeness [%]	87.8	21.7
Redundancy	5.8	1.4
CC(1/2)	0.998	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP		295	1 microliter protein mixed with 2 microliter precipitant. Protein: 12.5 mg/ml, 20 mM Tris-HCl pH 8.0, 150 mM NaCl. Precipitant: 0.1 M HEPES pH 7.0, 15% Polyethylene Glycol 3,350, 10 mM Magnesium chloride hexahydrate, 5 mM nickel (II) chloride hexahydrate