6CE1

Crystal structure of Peptidyl Arginine Deiminase Type III (PADI3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953694
Spacegroup name	H 3 2
Unit cell lengths	115.023, 115.023, 328.487
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.240 - 2.800
R-factor	0.2363
Rwork	0.234
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dew
RMSD bond length	0.004
RMSD bond angle	0.776
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.13_2998)
Refinement software	phenix.refine (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.240	49.240	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rpim	0.132	0.017	2.160
Number of reflections	21054	741	3035
<I/σ(I)>	8	31.6	0.8
Completeness [%]	100.0	99.4	100
Redundancy	18.6	17.4	17.5
CC(1/2)	0.993	0.998	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Sodium HEPES + MOPS (acid) Ethylene glycols PEG 8000