8CNG

Pa.FabF-C164Q in complex with ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide

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)	0.984002
Spacegroup name	P 21 21 21
Unit cell lengths	65.737, 83.898, 137.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 2.100
R-factor	0.18979
Rwork	0.188
R-free	0.23086
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.345
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.650	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	45179	3638
<I/σ(I)>	7.4	3.8
Completeness [%]	100.0	100
Redundancy	11.7	12
CC(1/2)	0.983	0.750

Crystallization Conditions

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