3NGP

High resolution structure of alpha-spectrin SH3 domain mutant with a redesigned core

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	24.787, 37.231, 62.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.280 - 1.084
R-factor	0.1688
Rwork	0.168
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shg
RMSD bond length	0.005
RMSD bond angle	1.005
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.140
High resolution limit [Å]	1.080	3.430	1.080
Rmerge	0.071	0.045	0.332
Number of reflections	25256
<I/σ(I)>	11.1	23.4	3.2
Completeness [%]	99.2	91	98.4
Redundancy	3.5	2.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	2M ammonium sulphate, 0.1 M MES , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K