7D4Y

Structure of human wild-type peptidylarginine deiminase type III (PAD3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-27
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	114.965, 114.965, 332.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.496 - 2.962
R-factor	0.2064
Rwork	0.204
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wd8
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	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.087	0.032	0.437
Total number of observations	334364
Number of reflections	34043	1688	1722
<I/σ(I)>	7
Completeness [%]	99.9	98.8	100
Redundancy	9.8	9.4	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	HEPES PEG400 NaCl