6LOF

Crystal structure of ZsYellow soaked by Cu2+

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	CCD
Collection date	2018-10-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9795
Spacegroup name	P 21 2 21
Unit cell lengths	48.638, 72.929, 124.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.420 - 2.600
R-factor	0.2061
Rwork	0.203
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y8q
RMSD bond length	0.007
RMSD bond angle	1.645
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.107	0.376
Rmeas	0.130	0.469
Rpim	0.272	0.272
Number of reflections	13421	619
<I/σ(I)>	10.43	2.06
Completeness [%]	94.0	90.8
Redundancy	2.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.5	imidazole,PEG 8000, calcium acetate.