6KOD

Cu(II) complex of HOCl-induced flavoprotein disulfide reductase RclA C43S mutant 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	CCD
Collection date	2019-05-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97960
Spacegroup name	P 1 21 1
Unit cell lengths	72.498, 189.261, 94.933
Unit cell angles	90.00, 107.43, 90.00

Refinement procedure

Resolution	46.610 - 3.000
R-factor	0.2103
Rwork	0.208
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kgy
RMSD bond length	0.003
RMSD bond angle	0.517
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.050
High resolution limit [Å]	3.000	3.000
Rmerge	0.085	0.287
Rmeas	0.098	0.288
Rpim	0.045	0.163
Number of reflections	45601	2029
<I/σ(I)>	10.7	2.7
Completeness [%]	92.8
Redundancy	3.7
CC(1/2)	0.987	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.05 M Ammonium sulfate, 0.05 M Bis-Tris HCl (pH 5.8), 28 % pentaerythrytol ethoxylate (15/4_EO/OH), 5 mM CuSO4