4P39

Crystal structure of the human C5aR antagonist C5a-A8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-24
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	69.350, 83.240, 119.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.644 - 2.401
R-factor	0.2247
Rwork	0.224
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hqa
RMSD bond length	0.002
RMSD bond angle	0.463
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.500
High resolution limit [Å]	2.400	30.000	2.400
Rmerge	0.080	0.032	0.552
Rmeas	0.088	0.040	0.604
Total number of observations	85853
Number of reflections	13812	8	1541
<I/σ(I)>	17.07	26.28	3.81
Completeness [%]	99.6	66.7	98.5
Redundancy	6.2		6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	20% 2-propanol, 20% PEG 4000, 0.1 M Na citrate pH 5.6