6LW2

The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979500
Spacegroup name	P 21 21 21
Unit cell lengths	68.315, 83.595, 280.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.400
R-factor	0.2283
Rwork	0.225
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fie
RMSD bond length	0.009
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	140.000	6.180
High resolution limit [Å]	2.360	2.360
Number of reflections	65874	80510
<I/σ(I)>	6.3
Completeness [%]	97.8
Redundancy	2
CC(1/2)	0.995	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Ammonium acetate, 0.1M HEPES, 20% PEG 3350, pH 7.0