8GOD

Co-crystal structure of Human Protein-arginine deiminase type-4 (PAD4) with small molecule inhibitor JBI-589

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	I 1 2 1
Unit cell lengths	111.456, 60.879, 127.097
Unit cell angles	90.00, 104.58, 90.00

Refinement procedure

Resolution	42.902 - 2.880
Rwork	0.205
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x8g
RMSD bond length	0.006
RMSD bond angle	1.462
Data reduction software	XDS
Data scaling software	Aimless (7.1.018)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.810	3.040
High resolution limit [Å]	2.880	2.880
Rmerge	0.050	0.540
Number of reflections	18844	2725
<I/σ(I)>	19.6
Completeness [%]	99.6
Redundancy	7
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	299	0.1M HEPES pH 7.0, 5% (v/v) Tascimate pH 7.0, 20% PEG 4000