6HSE

Structure of dithionite-reduced RsrR in spacegroup P2(1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	36.270, 94.110, 97.800
Unit cell angles	90.00, 93.76, 90.00

Refinement procedure

Resolution	47.000 - 2.300
R-factor	0.23
Rwork	0.229
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1200012168
RMSD bond length	0.009
RMSD bond angle	1.522
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.050	47.050	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.161	0.035	2.177
Rmeas	0.179	0.039	2.410
Rpim	0.076	0.017	1.022
Total number of observations	155123
Number of reflections	29137	517	2838
<I/σ(I)>	8.9
Completeness [%]	99.8	99.4	99.6
Redundancy	5.3	5	5.5
CC(1/2)	0.995	0.998	0.301

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	NaCl, PEG6000, MES, dithionite, anaerobic