4W5L

Crystal structure of a prp peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.77490
Spacegroup name	P 21 21 2
Unit cell lengths	50.483, 21.113, 9.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.159 - 1.000
R-factor	0.1686
Rwork	0.168
R-free	0.17690
RMSD bond length	0.005
RMSD bond angle	1.208
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	1.040
High resolution limit [Å]	1.000	2.150	1.000
Rmerge	0.055	0.045	0.144
Total number of observations	15931
Number of reflections	4814
<I/σ(I)>	14.6
Completeness [%]	80.3	91.4	43.2
Redundancy	3.3	4.2	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M tri-sodium citrate, 0.1 M Hepes pH 7.5, and 30 % MPD