7D8N

Structure of the inactive form of wild-type peptidylarginine deiminase type III (PAD3) crystallized under the condition with high concentrations of Ca2+

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	2017-05-03
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	178.874, 108.110, 93.560
Unit cell angles	90.00, 118.51, 90.00

Refinement procedure

Resolution	46.717 - 2.753
R-factor	0.2073
Rwork	0.205
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d4y
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.065	0.038	0.414
Rmeas	0.078	0.045	0.487
Rpim	0.042	0.024	0.255
Total number of observations	139121
Number of reflections	40408	2077	1976
<I/σ(I)>	9.2
Completeness [%]	99.9	99.6	99.9
Redundancy	3.4	3.4	3.6
CC(1/2)		0.996	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	CaCl2, Tris-HCl, PEG 4000