4YCN

Crystal structure of the calcium pump with bound marine macrolide BLLB

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	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	71.540, 71.540, 587.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.997 - 3.500
R-factor	0.2114
Rwork	0.210
R-free	0.24690
RMSD bond length	0.001
RMSD bond angle	0.406
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]	3.500
Number of reflections	206048
<I/σ(I)>	15.5
Completeness [%]	99.2
Redundancy	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	283	0.07% C12E8, 0.5 mg ml-1 phosphatidylcholine (PC), 1 mM MgCl2, 18% glycerol, 0.05 mM BLLB, and 2 mM EGTA, 10 mM MOPS, 10 mM MES, The reservoir consisted of 16% glycerol, 14% PEG3350, 1 mM MgCl2, 200 mM MgSO4, 1 mM EGTA