7D5R

Structure of the Ca2+-bound C646A mutant of peptidylarginine deiminase type III (PAD3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	114.536, 114.536, 326.766
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.074 - 3.148
R-factor	0.2348
Rwork	0.233
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d4y
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.200
High resolution limit [Å]	3.148	8.540	3.150
Rmerge	0.078	0.035	0.463
Rmeas	0.087	0.039	0.520
Rpim	0.039	0.018	0.235
Number of reflections	27561	1362	1389
<I/σ(I)>	8.9
Completeness [%]	99.4	98.3	99.1
Redundancy	4.8	4.8	4.9
CC(1/2)		0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	Tris-HCl, pH 7.5 PEG 200