4ZCV

Structure of calcium-bound regulatory domain of the human ATP-Mg/Pi carrier in the P212121 form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	85
Detector technology	PIXEL
Collection date	2013-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.002
Spacegroup name	P 21 21 21
Unit cell lengths	75.920, 77.010, 119.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.098 - 2.800
R-factor	0.2133
Rwork	0.211
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n5x
RMSD bond length	0.011
RMSD bond angle	0.927
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX (1.8.4.1488)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.100	40.100	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.098	0.042	0.440
Rpim	0.064	0.032	0.283
Total number of observations	57586	1802	8284
Number of reflections	17779
<I/σ(I)>	8.4	19.6	2.8
Completeness [%]	99.6	98.8	99.7
Redundancy	3.2	2.8	3.2
CC(1/2)	0.985	0.971	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25-30% (w/v) PEG 8000, 0.2 M lithium sulfate