9J9T

artificial mononuclear Zn-bound metalloprotein 4 (M4:Zn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979420
Spacegroup name	C 1 2 1
Unit cell lengths	117.430, 52.440, 81.840
Unit cell angles	90.00, 114.56, 90.00

Refinement procedure

Resolution	29.300 - 2.660
R-factor	0.21318
Rwork	0.211
R-free	0.25981
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.379
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]	2.590	7.550	2.590
Rmerge	0.084	0.048	0.263
Rmeas	0.118	0.068	0.371
Number of reflections	12265	358	1434
<I/σ(I)>	5.03
Completeness [%]	97.6
Redundancy	3.4
CC(1/2)	0.981	0.988	0.615

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