5A3R

Crystal structure of the (SR) Calcium ATPase E2.BeF3- complex bound to TNP-AMPPCP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-28
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	57.530, 114.967, 227.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.484 - 3.050
R-factor	0.2163
Rwork	0.214
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9b
RMSD bond length	0.006
RMSD bond angle	0.604
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.900	3.240
High resolution limit [Å]	3.050	3.050
Rmerge	0.140	1.050
Number of reflections	29733
<I/σ(I)>	12.4	2.1
Completeness [%]	100.0	100
Redundancy	7.1	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	285	37% (W/V) PEG400, 25 MM MGCL2, AND 50 MM GLYCINE. THE CRYSTALLIZATION DROP WAS EQUILIBRATED AT 12 DEGREES C, AND THE CRYSTAL WAS FLASH FROZEN 6 DAYS AFTER SET-UP., pH 6.8