2PJ3

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B (3-Guanidino-phenyl)-{hydroxy-[(R)-2-methyl-1-(3-phenyl-propionylamino)-propyl]-phosphinoyloxy}-acetic acid COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-06-14
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	66.570, 95.950, 135.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.190 - 1.640
R-factor	0.18
Rwork	0.179
R-free	0.20200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.008
RMSD bond angle	0.800
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.200	1.680
High resolution limit [Å]	1.640	1.640
Number of reflections	102879
<I/σ(I)>	11.5	4.2
Completeness [%]	96.5	85.1
Redundancy	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	SODIUM CHLORIDE, TRIS, SODIUM CACODYLATE, PEG 8000, pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K