8OWA

SR Ca(2+)-ATPase in the E2 state complexed with the photoswitch-thapsigargin derivative AzTG-4

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	2018-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	71.310, 71.310, 586.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.350 - 2.850
R-factor	0.2444
Rwork	0.243
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.350	2.900
High resolution limit [Å]	2.850	2.850
Rmerge	0.087	1.100
Rmeas	0.089	1.140
Rpim	0.020	0.290
Number of reflections	37164	1758
<I/σ(I)>	20.5	2.2
Completeness [%]	100.0
Redundancy	20.1
CC(1/2)	1.000	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	12-17 % w/v PEG 2000 MME, 50 mM NaOAc, 10 % v/v glycerol, and 4 % v/v MPD