7OT4

Crystal structure of MsrA variant C198C206 from Escherichia coli, oxidized

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2020-11-05
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.283
Spacegroup name	P 61 2 2
Unit cell lengths	128.210, 128.210, 118.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.480 - 2.190
R-factor	0.2871
Rwork	0.286
R-free	0.30760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ff3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.480	43.480	2.250
High resolution limit [Å]	2.190	9.790	2.190
Rmerge	0.124	0.027	5.682
Rmeas	0.126	0.027	5.794
Rpim	0.021
Number of reflections	30052	408	2176
<I/σ(I)>	24.84	131.15	0.72
Completeness [%]	99.9	98.3	99.6
Redundancy	36.505	32.752	24.831
CC(1/2)	1.000	1.000	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	0.1 M BIS-TRIS propane pH 6.5, 0.15 M KSCN, 20% PEG 3350