2PJA

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 3-{[(R)-1-((S)-2-Benzyloxycarbonylamino-3-phenyl-propionylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-2-(3-guanidino-phenyl)-propionic acid COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-04-24
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	66.964, 96.379, 135.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.400 - 1.700
R-factor	0.19
Rwork	0.189
R-free	0.21900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.010
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]	21.400	1.740
High resolution limit [Å]	1.700	1.700
Number of reflections	93217
<I/σ(I)>	7.2	2.2
Completeness [%]	96.2	89.1
Redundancy	3.5	3.4

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