3I5R

PI3K SH3 domain in complex with a peptide ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-23
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 31 2 1
Unit cell lengths	60.365, 60.365, 46.525
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.789 - 1.700
R-factor	0.1836
Rwork	0.182
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pht
RMSD bond length	0.008
RMSD bond angle	1.254
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall
Low resolution limit [Å]	22.790
High resolution limit [Å]	1.700
Rmerge	0.047
Number of reflections	11076
<I/σ(I)>	26.5
Completeness [%]	99.7
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	10.5	293	100mM CAPS, 2M ammonium sulfate, 0.2M lithium sulfate, pH 10.5, VAPOR DIFFUSION, temperature 293.0K