9JA4

artificial dinuclear Zn-bound metalloprotein 2 (D2:Zn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979330
Spacegroup name	P 1
Unit cell lengths	52.494, 63.822, 73.524
Unit cell angles	89.95, 89.81, 66.28

Refinement procedure

Resolution	29.240 - 2.700
R-factor	0.27655
Rwork	0.275
R-free	0.29872
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.860
High resolution limit [Å]	2.700	7.820	2.700
Rmerge	0.072	0.045	0.282
Rmeas	0.101	0.063	0.399
Number of reflections	23345	234	1206
<I/σ(I)>	6.59
Completeness [%]	97.1
Redundancy	3.45
CC(1/2)	0.988	0.985	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M Li2SO4, 0.1M MOPS, pH8.0 buffer, and 20 % PEG 4000