4YCM

Crystal structure of the calcium pump with bound marine macrolide BLS

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	PIXEL
Collection date	2014-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	71.666, 71.666, 585.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.971 - 3.200
R-factor	0.2162
Rwork	0.215
R-free	0.25980
RMSD bond length	0.001
RMSD bond angle	0.433
Data reduction software	DENZO
Data scaling software	DENZO
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.200
Number of reflections	26767
<I/σ(I)>	13.1
Completeness [%]	99.4
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS		283	0.17% C12E8, 0.7 mg ml-1 phosphatidylcholine (PC), 1 mM MgCl2, 16% glycerol, 0.2 mM BLS, and 3 mM O,O'-bis(2-aminoethyl)ethyleneglycol-N,N,N',N'-tetraacetic acid (EGTA) was dialyzed against a buffer con-sisting of 25% glycerol, 9% PEG2000, 1 mM MgCl2, 25 mM MgSO4, 2.5 mM NaN3, 2 mg ml-1 butylhy-droxytoluene (BHT), 0.2 mM dithiothreitol (DTT), 1 mM EGTA, and 20 mM MES