8GSQ

Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-02-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	C 2 2 21
Unit cell lengths	163.793, 202.455, 143.996
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.390 - 2.100
R-factor	0.176
Rwork	0.174
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a9o
RMSD bond length	0.007
RMSD bond angle	0.857
Data reduction software	autoPROC (v1.1.7)
Data scaling software	autoPROC (v1.1.7)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.230	2.076
High resolution limit [Å]	2.040	2.040
Rmerge	0.095	0.911
Rmeas	0.103	0.994
Rpim	0.040	0.393
Number of reflections	142935	7478
<I/σ(I)>	12.9	2.2
Completeness [%]	94.5	100
Redundancy	6.6	6.4
CC(1/2)	0.998	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Sodium Citrate