5NEB

Structure of GluK1 ligand-binding domain (S1S2) in complex with LM-12b at 2.05 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97510
Spacegroup name	P 1 21 1
Unit cell lengths	51.862, 57.839, 89.302
Unit cell angles	90.00, 102.41, 90.00

Refinement procedure

Resolution	50.650 - 2.050
R-factor	0.195
Rwork	0.194
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e0x
RMSD bond length	0.002
RMSD bond angle	0.528
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.216	2.160
High resolution limit [Å]	2.050	2.050
Rmerge		0.487
Number of reflections	32564
<I/σ(I)>	10.9	1.5
Completeness [%]	99.7	99.3
Redundancy	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	279	20% PEG4000, 0.3 M lithium sulfate, 0.1 M phosphate-citrate