2OA0

Crystal structure of Calcium ATPase with bound ADP and cyclopiazonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.11587
Spacegroup name	P 1 21 1
Unit cell lengths	62.498, 96.836, 154.856
Unit cell angles	90.00, 94.83, 90.00

Refinement procedure

Resolution	30.000 - 3.400
R-factor	0.292
Rwork	0.290
R-free	0.32800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2agv
RMSD bond length	0.007
RMSD bond angle	1.274
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.520
High resolution limit [Å]	3.400	7.290	3.400
Rmerge	0.119	0.062	0.704
Number of reflections	25427
<I/σ(I)>	9.5
Completeness [%]	100.0	99.9	99.8
Redundancy	12.4	12.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	284	2.75-3% PEG3350, 25% glycerol, 20 mM MgCl2, 0.1mM EGTA, 20 mM MES, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 284K
1	VAPOR DIFFUSION, HANGING DROP	6.1	284	2.75-3% PEG3350, 25% glycerol, 20 mM MgCl2, 0.1mM EGTA, 20 mM MES, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 284K
1	VAPOR DIFFUSION, HANGING DROP	6.1	284	2.75-3% PEG3350, 25% glycerol, 20 mM MgCl2, 0.1mM EGTA, 20 mM MES, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 284K