8D1Q

Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 8-Aminoadenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.5212
Spacegroup name	P 65 2 2
Unit cell lengths	85.108, 85.108, 292.069
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.730 - 2.150
R-factor	0.20115
Rwork	0.199
R-free	0.24022
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5umb
RMSD bond length	0.011
RMSD bond angle	1.712
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.150	2.150
Rmeas		0.630
Number of reflections	34525	5360
<I/σ(I)>	27.3
Completeness [%]	97.8	96.4
Redundancy	19.1	19.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.7 M (NH4)2SO4, 1.2 M Li2SO4, 0.1 M NaCitrate, pH 5.6