7W49

Crystal structure of the gastric proton pump complexed with soraprazan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	77
Detector technology	PIXEL
Collection date	2020-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	105.533, 105.533, 370.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.530 - 3.100
R-factor	0.2519
Rwork	0.249
R-free	0.30830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ylv
RMSD bond length	0.002
RMSD bond angle	0.620
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	3.210
High resolution limit [Å]	3.100	3.100
Number of reflections	44513	1002
<I/σ(I)>	16.26
Completeness [%]	71.0
Redundancy	2
CC(1/2)	1.000	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% glycerol, 0.2 M RbCl, 20% PEG 2000MME, 3% tert-BuOH, 5 mM beta-MeSH