7D56

Structure of the peptidylarginine deiminase type III (PAD3) in complex with Cl-amidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-08
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	199.577, 115.343, 127.844
Unit cell angles	90.00, 121.38, 90.00

Refinement procedure

Resolution	49.363 - 3.175
R-factor	0.245
Rwork	0.242
R-free	0.29690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d4y
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.363	49.363	3.370
High resolution limit [Å]	3.170	9.370	3.170
Rmerge	0.058	0.022	0.392
Rmeas	0.069	0.026	0.461
Total number of observations	147011
Number of reflections	41732	1673	6574
<I/σ(I)>	16.66	48.69	3.21
Completeness [%]	99.1	97.4	97.4
Redundancy	3.523	3.394	3.574
CC(1/2)	0.998	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	HEPES, pH 7.5, PEG 200