6EOC

Crystal structure of AMPylated GRP78 in apo form (Crystal form 2)

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	2017-09-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	P 21 21 21
Unit cell lengths	69.088, 75.408, 98.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.830 - 1.670
R-factor	0.21305
Rwork	0.211
R-free	0.24923
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o4p
RMSD bond length	0.007
RMSD bond angle	1.184
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.410	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.086	0.794
Rmeas	0.096	0.861
Rpim	0.051	0.464
Number of reflections	59490	2986
<I/σ(I)>	12	2.1
Completeness [%]	98.3	100
Redundancy	6.6	6.7
CC(1/2)	0.997	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	5% PEG1000, 0.1M Na2HPO4-Citrate, ph4.2, 0.2M LI2SO4