8CN4

Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98400
Spacegroup name	P 21 21 21
Unit cell lengths	65.690, 84.240, 138.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.980 - 1.670
R-factor	0.16432
Rwork	0.163
R-free	0.19567
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.585
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.981	1.697
High resolution limit [Å]	1.668	1.668
Rmerge	0.362	1.430
Number of reflections	86444	3195
<I/σ(I)>	11.3	2.2
Completeness [%]	95.9	71.3
Redundancy	12.1	10.3
CC(1/2)	0.990	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.20M ammonium formate and 31.2% PEG3350