4ZCU

Structure of calcium-bound regulatory domain of the human ATP-Mg/Pi carrier in the P2 form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	85
Detector technology	CCD
Collection date	2013-04-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 1 2 1
Unit cell lengths	76.080, 47.020, 93.240
Unit cell angles	90.00, 108.50, 90.00

Refinement procedure

Resolution	39.393 - 2.100
R-factor	0.2383
Rwork	0.236
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n5x
RMSD bond length	0.010
RMSD bond angle	0.829
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.8.4_1488)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.393	39.390	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.119	0.022	0.958
Rpim	0.079	0.015	0.633
Total number of observations	118930	1537	9842
Number of reflections	36885
<I/σ(I)>	7.3	25.5	1.4
Completeness [%]	99.8	96.8	100
Redundancy	3.2	3	3.2
CC(1/2)	0.993	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	29% (w/v) PEG 8000, 0.2 M ammonium sulfate