5TPA

Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.757, 90.239, 122.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.690 - 2.480
R-factor	0.19
Rwork	0.187
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	122.660
High resolution limit [Å]	2.480	2.480
Rmerge	0.077	0.763
Number of reflections	22726
<I/σ(I)>	18.6	2.5
Completeness [%]	100.0	100
Redundancy	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, pH 7.0, 10-13% PEG8000, 2 mM calcium acetate