9J9S

artificial mononuclear Zn-bound metalloprotein 5 (M5: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	2024-04-25
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979330
Spacegroup name	P 1
Unit cell lengths	52.449, 63.885, 73.972
Unit cell angles	90.09, 89.99, 114.21

Refinement procedure

Resolution	29.270 - 2.600
R-factor	0.25906
Rwork	0.257
R-free	0.30536
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.270
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	2.750
High resolution limit [Å]	2.600	7.550	2.600
Rmerge	0.050	0.038	0.159
Rmeas	0.071	0.053	0.224
Number of reflections	26058	263	1475
<I/σ(I)>	4.32
Completeness [%]	96.0
Redundancy	3.28
CC(1/2)	0.991	0.990	0.924

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