7BT2

Crystal structure of the SERCA2a in the E2.ATP state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	40
Detector technology	PIXEL
Collection date	2016-04-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	121.604, 270.382, 97.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.988 - 3.000
R-factor	0.193939305416
Rwork	0.192
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ar4
RMSD bond length	0.006
RMSD bond angle	1.107
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.680
High resolution limit [Å]	2.600	2.600
Rmerge	0.097	0.856
Rmeas	0.103	0.980
Number of reflections	48563	3559
<I/σ(I)>	19.6	1.3
Completeness [%]	97.9	88.2
Redundancy	9.4	3.6
CC(1/2)	0.995	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	283	5% glycerol, 20-23% PEG1500, 5 mM MgSO4, 6 mM EGTA, 6% 2-methyl-2,4-pentanediol (MPD) and 100 mM MOPS pH 7.2