6HCA

STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S1J) IN COMPLEX WITH POSITIVE ALLOSTERIC MODULATOR TDPAM02 AT 1.8 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	62.010, 91.392, 98.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.577 - 1.882
R-factor	0.1728
Rwork	0.171
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fto
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.580	29.577	1.980
High resolution limit [Å]	1.882	5.950	1.880
Rmerge		0.036	0.718
Rmeas	0.116	0.039	0.771
Rpim	0.042	0.014	0.278
Total number of observations	343924	11354	48496
Number of reflections	46079	1616	6528
<I/σ(I)>	10.7	26.1	2.4
Completeness [%]	99.7	99.3	98.4
Redundancy	7.5	7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	24% PEG4000, 0.3 M lithium sulfate, 0.1 M phosphate citrate