6C1R

Crystal structure of human C5a receptor in complex with an orthosteric antagonist PMX53 and an allosteric antagonist avacopan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	58.411, 52.608, 83.865
Unit cell angles	90.00, 106.08, 90.00

Refinement procedure

Resolution	27.359 - 2.200
R-factor	0.1939
Rwork	0.192
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zud
RMSD bond length	0.005
RMSD bond angle	1.006
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.240
High resolution limit [Å]	2.200	5.960	2.200
Rmerge	0.128	0.067	0.998
Rmeas	0.138	0.073	1.133
Rpim	0.052	0.028	0.522
Number of reflections	25865	1362	1211
<I/σ(I)>	6
Completeness [%]	99.4	99.4	94.8
Redundancy	6.7	6.9	4.1
CC(1/2)		0.995	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	283	25-32% PEG300, 100 mM MES, pH6.5, 90-120 mM sodium malonate, 1% P400, 5 uM avacopan, 5 uM PMX53