7F0Y

Crystal structure of isomerase NsrQ F58A in complex with substrate analogue

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	2021-03-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	57.574, 64.633, 87.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.520 - 1.600
R-factor	0.1891
Rwork	0.188
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7f0o
RMSD bond length	0.007
RMSD bond angle	1.061
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.020	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.045	0.546
Number of reflections	43572	2078
<I/σ(I)>	20.9	2.9
Completeness [%]	99.9	98
Redundancy	6.8
CC(1/2)	1.000	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM MES (pH6.5), 15% w/v PEG8000