6DWS

Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.69 - 1.9
Spacegroup name	P 1 21 1
Unit cell lengths	54.916, 74.611, 86.848
Unit cell angles	90.00, 98.10, 90.00

Refinement procedure

Resolution	27.820 - 1.900
R-factor	0.215
Rwork	0.213
R-free	0.24800
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BUSTER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.900	1.900
Number of reflections	54507
<I/σ(I)>	19.75
Completeness [%]	99.4
Redundancy	4.43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	24 to 26% PEG 3350, 0.1 M Tris-HCl and 0.2 M NaCl (by microseeding with the initial crystals from 0.1 M Tris- HCl pH 8.5, 25% PEG 3350 and 0.1 M Na/K tartrate)