5ZTF

Structure of Ca2+ ATPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	165.079, 84.053, 118.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.222 - 3.450
R-factor	0.2493
Rwork	0.246
R-free	0.30750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t5s
RMSD bond length	0.007
RMSD bond angle	0.726
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.222	3.570
High resolution limit [Å]	3.450	3.450
Number of reflections	21039
<I/σ(I)>	4.7	1.8
Completeness [%]	93.7	77
Redundancy	8.9	5.1
CC(1/2)	0.963	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	28-34% polyethylene glycol 250 dimethylethanol, 100 mM tris(hydroxymethyl)aminomethane 100 mM potassium thiocyanate
1	LIPIDIC CUBIC PHASE		293	28-34% polyethylene glycol 250 dimethylethanol, 100 mM tris(hydroxymethyl)aminomethane 100 mM potassium thiocyanate
1	LIPIDIC CUBIC PHASE		293	28-34% polyethylene glycol 250 dimethylethanol, 100 mM tris(hydroxymethyl)aminomethane 100 mM potassium thiocyanate