9J9R

artificial mononuclear Zn-bound metalloprotein 6 (M6: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	2024-04-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979340
Spacegroup name	P 1
Unit cell lengths	52.456, 63.515, 71.491
Unit cell angles	90.12, 89.76, 65.59

Refinement procedure

Resolution	28.930 - 2.600
R-factor	0.22583
Rwork	0.223
R-free	0.27937
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.483
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]	30.000	30.000	2.640
High resolution limit [Å]	2.570	7.030	2.600
Rmerge	0.123	0.079	0.447
Rmeas	0.149	0.095	0.537
Rpim	0.082	0.053	0.293
Number of reflections	24882	1242	1273
<I/σ(I)>	7.3
Completeness [%]	94.8	94.4	93.1
Redundancy	3.1	3.3	3.2
CC(1/2)	0.972	0.975	0.851

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