8COV

Pa.FabF-C164Q in complex with 6-chloro-2-methyl-1H-indole-5-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.976252
Spacegroup name	P 1 21 1
Unit cell lengths	71.392, 65.344, 84.223
Unit cell angles	90.00, 102.32, 90.00

Refinement procedure

Resolution	51.220 - 1.800
R-factor	0.16938
Rwork	0.168
R-free	0.19523
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.348
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.290	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.092	0.692
Number of reflections	68897	21137
<I/σ(I)>	9.4	1.8
Completeness [%]	98.1	96.7
Redundancy	5.4
CC(1/2)	0.997	0.797

Crystallization Conditions

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