3B9B

Structure of the E2 beryllium fluoride complex of the SERCA Ca2+-ATPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	57.600, 114.600, 229.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.351 - 2.650
R-factor	0.216
Rwork	0.214
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xp5
RMSD bond length	0.007
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.274	1.246
Number of reflections	44824
<I/σ(I)>	9.84	2.2
Completeness [%]	99.2	99.8
Redundancy	12.1	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	18% PEG6000, 50mM MgSO4, 10% glycerol, 4% DMSO, pH 6.8, vapor diffusion, hanging drop, temperature 292K