6HEF

Room temperature structure of the (SR)Ca2+-ATPase Ca2-E1-CaAMPPCP form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	293.15
Detector technology	CCD
Collection date	2018-03-08
Detector	RIGAKU
Wavelength(s)	1.54187
Spacegroup name	C 1 2 1
Unit cell lengths	165.840, 77.770, 152.220
Unit cell angles	90.00, 109.28, 90.00

Refinement procedure

Resolution	45.039 - 3.538
R-factor	0.2243
Rwork	0.223
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n8g
RMSD bond length	0.006
RMSD bond angle	0.716
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2614)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.039	3.665
High resolution limit [Å]	3.538	3.538
Rmerge	0.305	1.111
Rmeas	0.343	1.241
Rpim	0.153	0.542
Number of reflections	22565
<I/σ(I)>	4.63
Completeness [%]	94.9
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	293.15	PEG 6000, ter-butanol, sodium acetate, potassium chloride, magnesium chloride, glycerol, C12E8, AMPPCP, BME, MOPS pH 6.8, BATCH, temperature 293.15K