4W5Y

Crystal structure of Prp pepttide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91840
Spacegroup name	P 1
Unit cell lengths	9.467, 10.439, 21.985
Unit cell angles	79.75, 81.89, 66.75

Refinement procedure

Resolution	10.784 - 1.122
R-factor	0.0822
Rwork	0.081
R-free	0.10000
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.259
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.160
High resolution limit [Å]	1.120	2.410	1.120
Rmerge	0.056	0.040	0.083
Total number of observations	28915
Number of reflections	2879
<I/σ(I)>	17.2
Completeness [%]	98.4	98.3	90.7
Redundancy	10	10.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, 2.0 M ammonium sulfate, and 2.0 M NDSB-211