4U8D

X-ray structure of Mg-bound human sorcin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	117.832, 117.832, 86.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 2.300
R-factor	0.1998
Rwork	0.197
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4upg
RMSD bond length	0.012
RMSD bond angle	1.458
Data reduction software	XDS (January 10, 2014)
Data scaling software	Aimless (0.2.8)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.760	48.760	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.099	0.020	0.938
Rpim	0.029	0.006	0.278
Total number of observations	356554	6502	32018
Number of reflections	27800
<I/σ(I)>	24	96.1	2.9
Completeness [%]	99.9	99.5	98.9
Redundancy	12.8	11.4	12.1
CC(1/2)	0.999	1.000	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 8000 10%, Mg(OAc)2 0.2M, cacodylate 0.1M pH 6.5