5A3Q

Crystal structure of the (SR) Calcium ATPase E2-vanadate complex bound to thapsigargin and TNP-AMPPCP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-11
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	86.427, 118.781, 141.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.803 - 3.050
R-factor	0.2027
Rwork	0.200
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xp5
RMSD bond length	0.011
RMSD bond angle	0.797
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2152: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	141.800	3.240
High resolution limit [Å]	3.050	3.050
Rmerge	0.120	0.880
Number of reflections	28547
<I/σ(I)>	13	2.3
Completeness [%]	100.0	100
Redundancy	7.3	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	19.5% (W/V) PEG2000-MME, 11% (V/V) GLYCEROL, 100 MM MGCL2, 3% (V/V) T-BUTANOL. THE CRYSTALLIZATION DROP WAS EQUILIBRATED AT 19 DEGREES C, AND THE CRYSTAL WAS FLASH FROZEN 13 DAYS AFTER SET-UP., pH 6.8