5YLV

Crystal structure of the gastric proton pump complexed with SCH28080

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	105.050, 105.050, 368.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.296 - 2.800
R-factor	0.242277654791
Rwork	0.240
R-free	0.29209
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ylu
RMSD bond length	0.010
RMSD bond angle	1.261
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	2.900
High resolution limit [Å]	2.800	2.800
Rmerge		2.350
Rpim		0.860
Number of reflections	59284	2368
<I/σ(I)>	9.88	0.84
Completeness [%]	92.3	40.65
Redundancy	7.8	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10% glycerol, 20% PEG2000MME, 0.2M RbCl, 5% tert-butanol, 5mM beta-mercaptoethanol