3AR4

Calcium pump crystal structure with bound ATP and TG in the absence of Ca2+

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	2007-04-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	71.381, 71.381, 590.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.970 - 2.150
R-factor	0.239
Rwork	0.239
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1AGV
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.056	0.394
Number of reflections	83710
<I/σ(I)>	21.9	3.13
Completeness [%]	99.1	99.7
Redundancy	7.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	6.1	283	pH 6.1, MICRODIALYSIS, temperature 283K
1	MICRODIALYSIS	6.1	283	pH 6.1, MICRODIALYSIS, temperature 283K