9KYN

artificial dinuclear Cu-bound metalloprotein 3 (D3:Cu)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.003110
Spacegroup name	P 1
Unit cell lengths	44.900, 52.498, 60.802
Unit cell angles	110.83, 107.43, 95.81

Refinement procedure

Resolution	29.930 - 2.300
R-factor	0.2011
Rwork	0.199
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.866
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.21.1.5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	10.000	2.340
High resolution limit [Å]	2.300	6.230	2.300
Rmerge	0.110	0.080	0.340
Rmeas	0.131	0.096	0.414
Rpim	0.071	0.052	0.233
Total number of observations	65431
Number of reflections	20609	1048	1057
<I/σ(I)>	9.6
Completeness [%]	96.6	97.8	95.3
Redundancy	3.2	3.4	2.6
CC(1/2)	0.983	0.979	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Li2SO4, 20 % PEG 4000, pH 8.0 0.1M MOPS