6C1Q

Crystal structure of human C5a receptor in complex with an orthosteric antagonist PMX53 and an allosteric antagonist NDT9513727

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	62.369, 52.558, 84.503
Unit cell angles	90.00, 107.75, 90.00

Refinement procedure

Resolution	29.413 - 2.900
R-factor	0.244
Rwork	0.242
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.779
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
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	2.950
High resolution limit [Å]	2.900	7.830	2.900
Rmerge	0.106	0.057	0.550
Rmeas	0.113	0.060	0.590
Rpim	0.037	0.020	0.203
Number of reflections	10290	581	418
<I/σ(I)>	6.1
Completeness [%]	85.5	90.4	68.5
Redundancy	7.5	7.1	6.1
CC(1/2)		0.995	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	283	25-35% PEG300, 100 mM MES, pH 6.5, 80-150 mM sodium malonate, 0.5% P400, 5 uM NDT, 5 uM PMX53