7CVN

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 BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97778
Spacegroup name	P 21 21 21
Unit cell lengths	67.570, 83.000, 278.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.520 - 2.750
R-factor	0.1669
Rwork	0.163
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fie
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.710	2.860
High resolution limit [Å]	2.750	2.750
Number of reflections	41781	49738
<I/σ(I)>	8.1
Completeness [%]	100.0
Redundancy	11.4
CC(1/2)	0.971	0.914

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