2PIY

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B (S)-2-(3-Aminomethyl-phenyl)-3-{hydroxy-[(R)-2-methyl-1-(3-phenyl-propane-1-sulfonylamino)-propyl]-phosphinoyl}-propionic acid {ZK 528} 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 21 21 21
Unit cell lengths	66.877, 96.570, 136.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.450 - 1.430
R-factor	0.182
Rwork	0.181
R-free	0.20300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.009
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	X-PLOR
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.430	1.430
Number of reflections	158279
<I/σ(I)>	13.6	1.62
Completeness [%]	97.2	94.5
Redundancy	3.11

Crystallization Conditions

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