6YAA

Structure of the (SR) Ca2+-ATPase bound to the inhibitor compound CAD204520 and TNP-ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	71.632, 71.632, 588.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.840 - 3.400
R-factor	0.2295
Rwork	0.228
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu0
RMSD bond length	0.003
RMSD bond angle	0.720
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.830	3.670
High resolution limit [Å]	3.400	3.400
Rpim	0.077	0.779
Number of reflections	22672	4468
<I/σ(I)>	9.3	1.6
Completeness [%]	100.0	100
Redundancy	36.6	32.2
CC(1/2)	1.000	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% glycerol, 14% PEG6000, 100 mM NaCl and 6% MPD