8H1E

Aquifex aeolicus MutL endonuclease domain complexed with manganese ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-16
Detector	RAYONIX MX225HE
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	35.631, 35.631, 167.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.800 - 1.220
R-factor	0.2011
Rwork	0.200
R-free	0.22120
Structure solution method	SAD
Starting model (for MR)	5b42
RMSD bond length	0.006
RMSD bond angle	0.894
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.800	1.260
High resolution limit [Å]	1.220	1.220
Rpim		0.530
Number of reflections	33594	3304
<I/σ(I)>	60	1.2
Completeness [%]	99.7
Redundancy	14.4
CC(1/2)	0.950	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	200 mM sodium acetate, 50 mM MnCl2, and 30 % (v/v) polyethylene glycol 400