6KGY

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	CCD
Collection date	2018-07-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97960
Spacegroup name	P 1 21 1
Unit cell lengths	72.455, 189.429, 95.422
Unit cell angles	90.00, 107.32, 90.00

Refinement procedure

Resolution	40.370 - 2.900
R-factor	0.2348
Rwork	0.233
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	sequence based de novo model (Galaxy Web server)
RMSD bond length	0.003
RMSD bond angle	0.529
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	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.117	0.281
Rmeas	0.109	0.287
Rpim	0.044	0.144
Number of reflections	54340	2560
<I/σ(I)>	12.4	4.21
Completeness [%]	98.5	95.2
Redundancy	5	3.2
CC(1/2)	0.960	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2 M Ammonium sulfate, 0.1 M Bis-Tris HCl pH 5.8, 13% PEG 3350, 2 mM TCEP