7O4D

QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-07-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	57.031, 83.362, 106.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.070 - 2.249
R-factor	0.1762
Rwork	0.174
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lbu
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.070	2.329
High resolution limit [Å]	2.249	2.249
Rmerge	0.200	0.694
Rmeas	0.229	0.730
Rpim	0.070	0.224
Number of reflections	24796	2419
<I/σ(I)>	8.82	3.51
Completeness [%]	99.9
Redundancy	10.2	10.2
CC(1/2)	0.993	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.7 M ammonium tartrate diabasic and 50 mM Tris pH 8.5