3AR9

Calcium pump crystal structure with bound BeF3, TNP-AMP and TG in the absence of calcium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 21 21 2
Unit cell lengths	90.388, 135.807, 105.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.970 - 2.600
R-factor	0.213
Rwork	0.213
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zbe
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.128	0.372
Number of reflections	39795
<I/σ(I)>	25.3	2.56
Completeness [%]	99.5	96.2
Redundancy	10.3	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	5.7	283	pH 5.7, MICRODIALYSIS, temperature 283K
1	MICRODIALYSIS	5.7	283	pH 5.7, MICRODIALYSIS, temperature 283K