2PJC

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B ({(R)-1-[(S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-propionylamino]-2-methyl-propyl}-hydroxy-phosphinoyloxy)-(3-guanidino-phenyl)-acetic 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	66.487, 95.350, 135.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.590 - 1.740
R-factor	0.181
Rwork	0.179
R-free	0.20900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.006
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]	21.600	1.790
High resolution limit [Å]	1.740	1.740
Number of reflections	82012
<I/σ(I)>	12.9	2.4
Completeness [%]	92.3	81
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