8S2R

BzdNO in partially coenzyme A - free state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	208.170, 102.710, 86.900
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	48.450 - 1.600
R-factor	0.1846
Rwork	0.183
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.959
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.600	12.000	1.600
Rmerge	0.064	0.048	0.477
Rmeas	0.075	0.057	0.612
Number of reflections	201996	586	16309
<I/σ(I)>	10.48
Completeness [%]	86.1
Redundancy	3.4
CC(1/2)	0.996	0.997	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	PEG 3350, bis-tris propane pH 7.5, sodium formate or sodium acetate