7AWL

Structure of the thermostabilized EAAT1 cryst-II mutant in complex with barium and the allosteric inhibitor UCPH101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 63
Unit cell lengths	124.940, 124.940, 92.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.000 - 3.700
R-factor	0.24
Rwork	0.237
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lm4
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS (Jan 31, 2020 Built=20200417)
Data scaling software	XSCALE (Jan 31, 2020 Buit=2020417)
Phasing software	PHASER (2.7.17)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.000	22.000	3.800
High resolution limit [Å]	3.700	16.550	3.700
Rmerge	0.125	0.068	6.785
Rmeas	0.129	0.071	6.958
Total number of observations	181357
Number of reflections	8827	104	657
<I/σ(I)>	11.76	47.11	0.55
Completeness [%]	99.9	94.5	99.8
Redundancy	20.546	17.087	20.301
CC(1/2)	0.998	0.998	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	277	32% PEG400, 100 mM Tris pH 8.2, 50 mM Calcium chloride, 50 mM Barium chloride