7D5V

Structure of the C646A mutant of peptidylarginine deiminase type III (PAD3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	115.481, 115.481, 330.949
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.524 - 2.102
R-factor	0.2124
Rwork	0.212
R-free	0.22750
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]	30.000	30.000	2.140
High resolution limit [Å]	2.100	5.690	2.100
Rmerge	0.046	0.024	0.368
Rmeas	0.051	0.027	0.411
Rpim	0.022	0.011	0.182
Total number of observations	498623
Number of reflections	95586	4799	4775
<I/σ(I)>	8
Completeness [%]	99.9	99.9	100
Redundancy	5.2	5.4	5
CC(1/2)		0.999	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Tris-HCl PEG3000 NaCl