5O9H

Crystal structure of thermostabilised human C5a anaphylatoxin chemotactic receptor 1 (C5aR) in complex with NDT9513727

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	83.093, 51.096, 118.936
Unit cell angles	90.00, 106.73, 90.00

Refinement procedure

Resolution	19.894 - 2.700
R-factor	0.2095
Rwork	0.208
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dkl
RMSD bond length	0.004
RMSD bond angle	1.035
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.600	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.190	0.923
Number of reflections	26541
<I/σ(I)>	7	1.7
Completeness [%]	99.3	99.6
Redundancy	5	5.1
CC(1/2)	0.987	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	295.65	100mM tri-sodium citrate pH 5.5, 200mM Na/K tartrate, 35-45% (v/v) polyethylene glycol 400