8S1T

BzdNO-cyclohexa-1,5-diene-1-carboxy-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	2023-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	208.210, 102.750, 86.820
Unit cell angles	90.00, 102.40, 90.00

Refinement procedure

Resolution	43.600 - 1.450
R-factor	0.1829
Rwork	0.182
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.789
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	1.550
High resolution limit [Å]	1.450	12.000	1.450
Rmerge	0.061	0.030	1.106
Rmeas	0.072	0.036	1.331
Number of reflections	310096	580	54697
<I/σ(I)>	10.25
Completeness [%]	98.5
Redundancy	20.8
CC(1/2)	0.998	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	PEG3350, BTP, 200 mM formate or acetate