6I6B

Crystal structure of the KDEL receptor in the peptide free state.

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	2018-05-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	C 2 2 21
Unit cell lengths	47.899, 103.750, 101.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.875 - 2.590
R-factor	0.2436
Rwork	0.242
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.875	51.800	2.660
High resolution limit [Å]	2.590	11.580	2.590
Rmerge	0.359	0.160	1.069
Rmeas	0.393	0.188	1.169
Rpim	0.158	0.095	0.469
Total number of observations		548	3615
Number of reflections	8193	114	576
<I/σ(I)>	4.1	10.8	1.9
Completeness [%]	100.0	99.7	100
Redundancy	6.2	4.8	6.3
CC(1/2)	0.900	0.694	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	9	277	30% (v/v) PEG 500 DME, 100 mM Tris pH 9.0 and 100 mM Magnesium sulphate.