9J9M

artificial mononuclear Zn-bound metalloprotein 1 (M1: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	2024-06-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979330
Spacegroup name	P 3
Unit cell lengths	136.810, 136.810, 50.067
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.620 - 2.290
R-factor	0.18353
Rwork	0.182
R-free	0.22099
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.538
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	2.430
High resolution limit [Å]	2.290	6.720	2.290
Rmerge	0.046	0.027	0.362
Rmeas	0.065	0.038	0.512
Number of reflections	46903	1240	6829
<I/σ(I)>	6.4
Completeness [%]	99.8
Redundancy	10.2
CC(1/2)	0.996	0.997	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.3 M MgCl2, 0.1 M MOPS pH 8.0, and 28 % w/v PEG 2000