2OAW

Structure of SHH variant of "Bergerac" chimera of spectrin SH3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-28
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	49.470, 57.550, 101.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.640 - 1.900
R-factor	0.21524
Rwork	0.213
R-free	0.26411
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shg
RMSD bond length	0.015
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.3.2b1)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.640	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.161	0.511
Number of reflections	21425
<I/σ(I)>	8.21	2.34
Completeness [%]	90.7	83.8
Redundancy	2.47	2.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K