7F0O

Crystal structure of selenomethionine-labeled isomerase NsrQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	45.719, 52.201, 61.196
Unit cell angles	90.00, 94.78, 90.00

Refinement procedure

Resolution	45.560 - 2.200
R-factor	0.1979
Rwork	0.192
R-free	0.25540
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.647
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.149	0.610
Number of reflections	14685	1264
<I/σ(I)>	20.3	7
Completeness [%]	99.9	99.1
Redundancy	11.2	11.2
CC(1/2)	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM citrate buffer (pH5.5), 980 mM (NH4)2SO4