6KYY

Cu(II) complex of HOCl-induced flavoprotein disulfide reductase RclA from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100.15
Detector technology	PIXEL
Collection date	2019-06-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00003
Spacegroup name	P 1 21 1
Unit cell lengths	72.694, 188.955, 95.056
Unit cell angles	90.00, 107.62, 90.00

Refinement procedure

Resolution	47.240 - 2.800
R-factor	0.2242
Rwork	0.223
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kgy
RMSD bond length	0.003
RMSD bond angle	0.519
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.065	0.374
Rmeas	0.081	0.369
Rpim	0.042	0.198
Number of reflections	81985	2849
<I/σ(I)>	17.4	4.4
Completeness [%]	99.4	97.6
Redundancy	3.6	3.3
CC(1/2)	0.991	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2 mM ammonium sulfate, 0.1 mM Bis-Tris HCl (pH 5.8), 13% PEG 3350, 5 mM CuCl2