6ZBV

Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor and sybody Sb_GlyT1#7

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	2019-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	65.170, 58.140, 122.310
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	29.670 - 3.400
R-factor	0.2166
Rwork	0.214
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4us3 6dzz
RMSD bond length	0.009
RMSD bond angle	1.070
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]	30.000	3.500
High resolution limit [Å]	3.400	3.400
Rmerge	0.420	2.688
Rmeas	0.440	2.809
Rpim	0.122	0.796
Number of reflections	12641	1232
<I/σ(I)>	6.57	1.69
Completeness [%]	99.7	100
Redundancy	12.1	11.9
CC(1/2)	0.985	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol
1	LIPIDIC CUBIC PHASE	7	292.75	0.1M ADA pH 7, 13-25% PEG600, 4-14% v/v-1,3-Butanediol