7EZR

Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	66.902, 142.591, 73.575
Unit cell angles	90.00, 108.66, 90.00

Refinement procedure

Resolution	40.840 - 3.270
R-factor	0.2128
Rwork	0.211
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fie
RMSD bond length	0.004
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.540	3.530
High resolution limit [Å]	3.270	3.270
Number of reflections	20178	20178
<I/σ(I)>	12.4
Completeness [%]	99.8
Redundancy	6.8
CC(1/2)	0.995	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2M Ammonium acetate, 0.1M HEPES, 20% PEG 3350, pH 7.0