5I2N

Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29)

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	2013-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.521, 89.859, 120.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.100 - 2.120
R-factor	0.1876
Rwork	0.186
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a5t
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.370
High resolution limit [Å]	2.120	2.120
Rmerge	0.070	0.438
Number of reflections	35568
<I/σ(I)>	15.8	3.5
Completeness [%]	99.9	99.9
Redundancy	5.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	1:2 v/v protein to mother liquor (0.1 M HEPES, pH 7.0, 10-13% PEG8000, 2 mM calcium acetate)