3GIU

1.25 Angstrom Crystal Structure of Pyrrolidone-Carboxylate Peptidase (pcp) from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.72900
Spacegroup name	P 21 21 21
Unit cell lengths	42.790, 81.000, 119.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.550 - 1.250
R-factor	0.11775
Rwork	0.116
R-free	0.14782
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.459
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SHARP
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.550	1.320
High resolution limit [Å]	1.250	1.250
Rmerge	0.047	0.404
Number of reflections	114545
<I/σ(I)>	19.1	3.6
Completeness [%]	99.0	95.1
Redundancy	5.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	protein solution: 0.3M NaCl, 10mM Hepes pH 7.5; Screen solution: 20% PEG3350, Sodium Acetate 0.1M pH 4.5; Cryo solution: 7% Glycerol, 7% Ethilene Glycol, 7% Sucrose, VAPOR DIFFUSION, HANGING DROP, temperature 295K