8DRD

Ni(II)-bound B2 dimer (H60/H100/H104)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	42.090, 55.430, 101.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 1.890
R-factor	0.1919
Rwork	0.189
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.841
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	1.958
High resolution limit [Å]	1.890	1.890
Rmerge	0.026	0.111
Rmeas	0.036	0.157
Rpim	0.026	0.111
Number of reflections	19771	1917
<I/σ(I)>	17.69	5.78
Completeness [%]	100.0	100
Redundancy	2	2
CC(1/2)	0.999	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	MPD 45%, NaCl 200 mM, TRIS-HCl 100 mM