8OWL

SR Ca(2+)-ATPase in the E2 state complexed with the photoswitch-thapsigargin derivative AzTG-6

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	71.140, 71.140, 587.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.460 - 3.020
R-factor	0.2218
Rwork	0.221
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.542
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]	73.460	3.133
High resolution limit [Å]	3.020	3.025
Rmerge	0.381	1.584
Rmeas	0.392	1.622
Rpim	0.089	0.347
Number of reflections	31243	3042
<I/σ(I)>	12.91	2.52
Completeness [%]	99.9	99.93
Redundancy	20.6
CC(1/2)	0.995	0.812

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