1T5S

Structure of the (SR)Ca2+-ATPase Ca2-E1-AMPPCP form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	162.439, 76.259, 151.164
Unit cell angles	90.00, 108.70, 90.00

Refinement procedure

Resolution	40.000 - 2.600
R-factor	0.24288
Rwork	0.242
R-free	0.28529
Structure solution method	SIRAS + SAD
RMSD bond length	0.011
RMSD bond angle	1.564
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.1.9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.660
High resolution limit [Å]	2.600	2.600
Rmerge	0.092	0.750
Number of reflections	53349
<I/σ(I)>	24.1	2.8
Completeness [%]	99.8	100
Redundancy	7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	PEG 6000, tert-butanol, sodium acetate, potassium chloride, magnesium chloride, glycerol, MOPS, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	PEG 6000, tert-butanol, sodium acetate, potassium chloride, magnesium chloride, glycerol, MOPS, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	PEG 6000, tert-butanol, sodium acetate, potassium chloride, magnesium chloride, glycerol, MOPS, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K