2PJ9

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[(R)-1-(benzo[1,2,5]thiadiazole-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 2
Unit cell lengths	77.407, 78.631, 49.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.110 - 1.560
R-factor	0.217
Rwork	0.216
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.014
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	1.530
High resolution limit [Å]	1.440	1.440
Number of reflections	54267
<I/σ(I)>	24.43	2.25
Completeness [%]	97.6	90.1
Redundancy	3.14	2.29

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