8S02

BzdNO-benzoyl-CoA complex

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	2023-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	208.850, 102.790, 86.820
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	40.030 - 1.350
R-factor	0.2002
Rwork	0.199
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.718
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	1.450
High resolution limit [Å]	1.350	12.000	1.350
Rmerge	0.052	0.036	1.018
Rmeas	0.062	0.044	1.232
Number of reflections	388628	554	74657
<I/σ(I)>	11.09
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.999	0.997	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	19% PEG 3350, 100 mM BTP pH 7.5, 200 mM sodium formate or sodium acetate