9DOP

Inhibiting peptidylarginine 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	2019-09-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	143.731, 59.733, 111.149
Unit cell angles	90.00, 122.44, 90.00

Refinement procedure

Resolution	71.260 - 2.440
R-factor	0.2183
Rwork	0.215
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (dev_5395)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.260	2.820
High resolution limit [Å]	2.440	2.441
Rmerge	0.084	0.729
Rmeas	0.101	0.893
Rpim	0.054	0.508
Number of reflections	14773	739
<I/σ(I)>	10	1.5
Completeness [%]	91.2	69.3
Redundancy	3.3
CC(1/2)	0.997	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	protein at 4 mg/mL in buffer 10 mM Tris pH 8.5, 500 mM NaCl, 1 mM DTT, and 1 mM EDTA, and well solution composed of 0.2 M sodium malonate pH 7 and 6% PEG 3350