7F11

Crystal structure of NsrQ M128I in complex with substrate analogue 7

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	2020-12-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	58.464, 64.119, 87.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 1.600
R-factor	0.2057
Rwork	0.204
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7f0o
RMSD bond length	0.008
RMSD bond angle	1.123
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]	48.660	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.048	0.710
Number of reflections	44119	2170
<I/σ(I)>	19.6	2.2
Completeness [%]	99.9	97.8
Redundancy	6.8	6.7
CC(1/2)	1.000	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM HEPES (pH7.5), 20% w/v PEG4000