6RO9

Human spectrin SH3 domain D48G, E7V, K60V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	32.906, 41.819, 48.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.754 - 1.814
R-factor	0.2057
Rwork	0.203
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fw9
RMSD bond length	0.018
RMSD bond angle	1.753
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.819	1.820
High resolution limit [Å]	1.814	1.814
Rmerge	0.116	1.081
Rpim	0.051	0.477
Number of reflections	6486	66
<I/σ(I)>	11.4
Completeness [%]	100.0
Redundancy	5.9
CC(1/2)	0.996	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		316	2M ammonium sulfate and 0.1M MES pH 6.5