5HWX

Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and zero Ca2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2014-01-01
Detector	MARRESEARCH
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	49.702, 72.278, 95.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.923 - 2.400
R-factor	0.2142
Rwork	0.210
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v5u
RMSD bond length	0.004
RMSD bond angle	0.819
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.094	0.032
Rmeas	0.098	0.035
Rpim	0.040	0.014	0.441
Total number of observations	97377
Number of reflections	14024
<I/σ(I)>	8.2
Completeness [%]	99.8	99	99.1
Redundancy	6.9	6.3	6.7
CC(1/2)		0.999	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		298	PEG400