1T5T

Structure of the (SR)Ca2+-ATPase Ca2-E1-ADP:AlF4- form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-24
Detector	MARRESEARCH
Wavelength(s)	0.952
Spacegroup name	C 1 2 1
Unit cell lengths	162.477, 75.617, 151.651
Unit cell angles	90.00, 108.82, 90.00

Refinement procedure

Resolution	50.000 - 2.900
R-factor	0.24746
Rwork	0.246
R-free	0.29348
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.571
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]	50.000	2.970
High resolution limit [Å]	2.900	2.900
Rmerge	0.110	0.800
Number of reflections	38895
<I/σ(I)>	23.9	2.1
Completeness [%]	99.9	99.8
Redundancy	7.3	5.7

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