4KFQ

Crystal structure of the NMDA receptor GluN1 ligand binding domain in complex with 1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	43.950, 78.590, 109.630
Unit cell angles	90.00, 94.21, 90.00

Refinement procedure

Resolution	39.690 - 2.200
R-factor	0.1768
Rwork	0.174
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pbq
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.690	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.392
Number of reflections	37846
<I/σ(I)>	7.1	1.9
Completeness [%]	99.9	100
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	279	1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one was added as solid compound and the solution was gently shaken overnight. 0.3 M ammonium sulfate, 0.1 M HEPES, and 30 % PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K