4GXH

Crystal Structure of a Pyrrolidone-carboxylate peptidase 1 (target ID NYSGRC-012831) from Xenorhabdus bovienii SS-2004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77
Detector technology	CCD
Collection date	2012-04-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 43 2 2
Unit cell lengths	117.179, 117.179, 186.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.691 - 2.700
R-factor	0.1782
Rwork	0.176
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A low resolution de-novo phased structure
RMSD bond length	0.010
RMSD bond angle	1.383
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.091	0.037	0.890
Number of reflections	40725
<I/σ(I)>	14.5
Completeness [%]	99.9	99.1	100
Redundancy	5.3	5.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	0.2 M Na2HPO4/KH2PO4, 2.5 M Sodium Chloride, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K