9J9U

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

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	2024-05-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979330
Spacegroup name	C 1 2 1
Unit cell lengths	116.481, 52.336, 80.581
Unit cell angles	90.00, 114.01, 90.00

Refinement procedure

Resolution	31.900 - 1.900
R-factor	0.20054
Rwork	0.198
R-free	0.24699
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.521
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.112	0.066	0.541
Rmeas	0.123	0.072	0.612
Rpim	0.049	0.028	0.279
Total number of observations	229884
Number of reflections	38116	1995	1912
<I/σ(I)>	7.5
Completeness [%]	99.6	99.6	99
Redundancy	6	6.3	4.5
CC(1/2)	0.986	0.996	0.784

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 HEPES