6EOE

Crystal structure of AMPylated GRP78 with nucleotide

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	69.089, 75.310, 98.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.790 - 1.710
R-factor	0.21279
Rwork	0.211
R-free	0.24642
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o4p
RMSD bond length	0.009
RMSD bond angle	1.485
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]	98.350	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.096	1.002
Rmeas	0.108	1.104
Rpim	0.057	0.580
Number of reflections	56560	2792
<I/σ(I)>	13
Completeness [%]	99.9	100
Redundancy	6.6	6.7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	5%PEG1000, 0.1M Na2HPO4-Citrate, PH4.2, 0.2M Li2SO4