4P3A

Crystal structure of the mouse C5a anaphylatoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9792
Spacegroup name	P 43
Unit cell lengths	54.950, 54.950, 117.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.889 - 1.400
R-factor	0.1457
Rwork	0.144
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cu7
RMSD bond length	0.008
RMSD bond angle	1.198
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1593))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.500
High resolution limit [Å]	1.400	20.000	1.400
Rmerge	0.064	0.020	0.742
Rmeas	0.073	0.022	0.849
Total number of observations	284826
Number of reflections	68172	17	12739
<I/σ(I)>	15.1	42.1	2.33
Completeness [%]	99.8	65.4	99.8
Redundancy	4.2		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.7	277	0.1 M Na tri-citrate pH 3.7, 2.6 M Na formate, 0.5% (w/v) polyvinylpyrrolidone K15