5EY4

Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	56.456, 74.781, 85.747
Unit cell angles	90.00, 98.25, 90.00

Refinement procedure

Resolution	34.000 - 1.860
R-factor	0.1746
Rwork	0.173
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5exw
RMSD bond length	0.010
RMSD bond angle	1.226
Data reduction software	DENZO (5.7.0032)
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.220	50.000	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.059	0.038	0.216
Rmeas	0.066	0.043	0.251
Rpim	0.030	0.019	0.126
Total number of observations	268759
Number of reflections	59159
<I/σ(I)>	19.2
Completeness [%]	99.7	96.3	98.5
Redundancy	4.5	4.4	3.7
CC(1/2)		0.997	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	24-26% PEG3350, 0.1 M Tris-HCl, 0.2 M sodium chloride