6I6H

Crystal structure of the KDEL receptor in the peptide bound 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	2018-07-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968
Spacegroup name	P 1 21 1
Unit cell lengths	47.871, 37.503, 62.750
Unit cell angles	90.00, 95.42, 90.00

Refinement procedure

Resolution	47.660 - 2.000
R-factor	0.189
Rwork	0.187
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i6b
RMSD bond length	0.010
RMSD bond angle	0.890
Data reduction software	DIALS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.660	47.600	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.282	0.083	2.588
Rmeas	0.298	0.089	2.742
Rpim	0.096	0.031	0.895
Number of reflections	15192	193	1096
<I/σ(I)>	6.8
Completeness [%]	100.0	99.4	100
Redundancy	9.5	8.2	9.1
CC(1/2)	0.992	0.990	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	30% (v/v) PEG 600, 100 mM MES pH 6.0, 100 mM Sodium Nitrate.