2PJ5

CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B [((R)-1-Benzyloxycarbonylamino-hexyl)-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	2001-03-12
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	66.805, 96.145, 135.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.360 - 1.650
R-factor	0.173
Rwork	0.172
R-free	0.19500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1z5r
RMSD bond length	0.008
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]	25.000	1.690
High resolution limit [Å]	1.650	1.650
Number of reflections	104480
<I/σ(I)>	9.5	4.3
Completeness [%]	98.8	85.2
Redundancy	3.5	2.8

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