3NAN

SR Ca(2+)-ATPase in the HnE2 state complexed with a Thapsigargin derivative Boc-(phi)Tg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9802
Spacegroup name	P 41 21 2
Unit cell lengths	71.330, 71.330, 589.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 3.100
Rwork	0.242
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c8k
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	3.200
High resolution limit [Å]	3.100	3.100
Rmerge	0.146	1.100
Number of reflections	29261	2537
<I/σ(I)>	14.35	2.4
Completeness [%]	99.9	100
Redundancy	9.7	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	14% w/v PEG 2000 MME, 10% v/v glycerol, 0.1-0.2M MgSO4, 4% v/v tert-butanol, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K