2PJ8

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[(R)-1-(biphenyl-4-sulfonylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-propionic acid COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	93.2
Detector technology	CCD
Collection date	2002-03-11
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	66.588, 95.472, 135.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.320 - 1.700
R-factor	0.177
Rwork	0.176
R-free	0.20000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.010
RMSD bond angle	0.800
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	1.800
High resolution limit [Å]	1.700	1.700
Number of reflections	95574
<I/σ(I)>	10.12	2.33
Completeness [%]	99.7	100
Redundancy	3.45	3.59

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