6ZYH

Crystal structure of GRP78 (70kDa heat shock protein 5 / BiP) ATPase domain in complex with ADP and calcium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97628
Spacegroup name	P 1
Unit cell lengths	48.359, 51.862, 93.082
Unit cell angles	78.07, 86.72, 62.28

Refinement procedure

Resolution	29.130 - 1.880
R-factor	0.2097
Rwork	0.209
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iuc
RMSD bond length	0.002
RMSD bond angle	1.163
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.140	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.063	0.989
Number of reflections	62200	3792
<I/σ(I)>	18.2
Completeness [%]	97.4
Redundancy	8.9
CC(1/2)	0.999	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	26% PEG6000, 0.2M CaCl2, 0.1MNaOAc Ph5