4DKT

Crystal structure of human peptidylarginine deiminase 4 in complex with N-acetyl-L-threonyl-L-alpha-aspartyl-N5-[(1E)-2-fluoroethanimidoyl]-L-ornithinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	147.654, 61.079, 115.382
Unit cell angles	90.00, 124.54, 90.00

Refinement procedure

Resolution	41.442 - 2.980
R-factor	0.1925
Rwork	0.191
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wda
RMSD bond length	0.006
RMSD bond angle	1.049
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.090
High resolution limit [Å]	2.980	6.420	2.980
Rmerge	0.080	0.030	0.555
Number of reflections	17606
<I/σ(I)>	10.2
Completeness [%]	99.9	99.5	100
Redundancy	7.6	7.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.1 M imidazole, pH 8.0, 0.2 M lithium sulfate, 10% w/v PEG1500, VAPOR DIFFUSION, SITTING DROP, temperature 291K