2PJ2

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-[((R)-1-benzyloxycarbonylamino-2-methyl-propyl)-hydroxy-phosphinoyl]-propionic 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	66.547, 96.324, 135.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.090 - 1.950
R-factor	0.216
Rwork	0.215
R-free	0.25300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.013
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]	21.100	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	63682
<I/σ(I)>	9.7	3
Completeness [%]	99.2	99.1
Redundancy	3.4	3.5

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