5MRA

human SCBD (sorcin calcium binding domain) in complex with doxorubicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-05
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	92.229, 104.831, 113.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.940 - 3.740
R-factor	0.19623
Rwork	0.192
R-free	0.28501
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4upg
RMSD bond length	0.010
RMSD bond angle	1.324
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.940	3.960
High resolution limit [Å]	3.740	3.740
Rmerge	0.102
Number of reflections	11800
<I/σ(I)>	11.81	1.45
Completeness [%]	99.0	97.2
Redundancy	6.53	6.47
CC(1/2)	0.998	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2 M MgCl2, 0.1 M Tris pH=7, NaCl 2.5 M