6EOB

Crystal structure of AMPylated GRP78 in apo form (Crystal form 1)

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 PILATUS 300K
Wavelength(s)	0.969
Spacegroup name	P 21 21 21
Unit cell lengths	64.650, 69.070, 122.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.120 - 2.000
R-factor	0.24014
Rwork	0.238
R-free	0.27955
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o4p
RMSD bond length	0.007
RMSD bond angle	1.151
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.120	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.158	1.310
Rpim	0.094	0.782
Number of reflections	37758	2743
<I/σ(I)>	8.5	1.5
Completeness [%]	99.9	100
Redundancy	7.1	7.2
CC(1/2)	0.995	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG1000, 0.1M NaKHPO4, PH6.2, 0.1M NaCl