6ZPL

Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor, sybody Sb_GlyT1#7 and bound Na and Cl ions.

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	2018-12-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	116.410, 69.710, 149.430
Unit cell angles	90.00, 92.86, 90.00

Refinement procedure

Resolution	29.070 - 3.945
R-factor	0.2774
Rwork	0.277
R-free	0.29140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4us3 6dzz
RMSD bond length	0.007
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.860	4.039
High resolution limit [Å]	3.900	3.900
Rmeas	0.925
Rpim	0.257
Number of reflections	22222	2219
<I/σ(I)>	4.39	1.13
Completeness [%]	99.6	100
Redundancy	12.6	12
CC(1/2)	0.982	0.276

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.
1	LIPIDIC CUBIC PHASE	7	292.75	Crystals appeared in 3-10 days in 0.1 M ADA pH 7, 13-25% PEG600, 4-14% v/v, 1,3-Butanediol with the longest dimension of 2-5 um.