9DOL

Potent inhibition of the protein arginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	201.127, 51.051, 76.208
Unit cell angles	90.00, 106.28, 90.00

Refinement procedure

Resolution	96.530 - 1.770
R-factor	0.1869
Rwork	0.185
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.597
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.600	2.020
High resolution limit [Å]	1.770	1.770
Rmerge	0.050	0.740
Number of reflections	40310	2014
<I/σ(I)>	14.6	1.7
Completeness [%]	92.7
Redundancy	3.3
CC(1/2)	0.999	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	protein at 8 mg/mL in buffer 20 mM Tris pH 7.5, 10% glycerol, 500 mM NaCl, 0.5 mM TCEP, and 1 mM EDTA, and well solution composed of 0.1 M magnesium acetate, 50 mM MES pH 5.5, and 9-16% methyl 2,4-pentane diol