7DAN

Structure of the Ca2+-bound wild-type peptidylarginine deiminase type III (PAD3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9999873570222049
Spacegroup name	C 1 2 1
Unit cell lengths	200.648, 115.844, 128.581
Unit cell angles	90.00, 121.34, 90.00

Refinement procedure

Resolution	29.528 - 3.100
R-factor	0.2405
Rwork	0.237
R-free	0.30790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d56
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.590	49.590	3.210
High resolution limit [Å]	3.100	12.010	3.100
Rmerge	0.071	0.030	1.082
Rmeas	0.077	0.033	1.165
Rpim	0.029	0.012	0.429
Total number of observations	319843	5665	32464
Number of reflections	45490	819	4479
<I/σ(I)>	16.8	52.6	2.2
Completeness [%]	99.5	98.3	99.5
Redundancy	7	6.9	7.2
CC(1/2)	0.999	0.999	0.901

Crystallization Conditions

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