5NCQ

Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9
Spacegroup name	P 21 21 2
Unit cell lengths	125.620, 224.630, 57.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.158 - 3.000
R-factor	0.2156
Rwork	0.213
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2AGV (individual domains)
RMSD bond length	0.003
RMSD bond angle	0.630
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (phenix.phaser)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.160	3.300
High resolution limit [Å]	3.000	3.000
Rpim	0.099
Number of reflections	61971	15091
<I/σ(I)>	15.1	2.2
Completeness [%]	99.4	97.7
Redundancy	20
CC(1/2)	0.990	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	glycerol, PEG6000, Na acetate pH 7.2, MPD, beta-OG