2PJ4

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B [((R)-Benzyloxycarbonylamino-cyclohexyl-methyl)-hydroxy-phosphinoyloxy]-(3-guanidino-phenyl)-acetic acid COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-11-09
Detector	ADSC QUANTUM 4
Spacegroup name	P 41 21 2
Unit cell lengths	90.069, 90.069, 173.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.920 - 2.000
R-factor	0.217
Rwork	0.215
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z5r
RMSD bond length	0.017
RMSD bond angle	0.900
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	X-PLOR
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	49034
<I/σ(I)>	9.28	2.18
Completeness [%]	99.9	100
Redundancy	6.66	6.83

Crystallization Conditions

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