1UUE

a-SPECTRIN SH3 DOMAIN (V44T, D48G MUTANT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2002-06-10
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	33.094, 41.877, 49.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.24
Rwork	0.240
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk2
RMSD bond length	0.007
RMSD bond angle	27.000 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.940 *	2.780
High resolution limit [Å]	2.600	2.600
Rmerge	0.041	0.083
Total number of observations	10871 *
Number of reflections	2232 *
<I/σ(I)>	11.7	26.3
Completeness [%]	94.5 *	85.4 *
Redundancy	4.5	4.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5 *		pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.4 (M)
2	1	reservoir	citric acid	0.1 (M)	pH5.0
3	1	drop	Tris-HCl	10 (mM)	pH7.5
4	1	drop	protein	4 (mg/ml)